N-[2-(1H-1,2,4-triazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

• ChemBase编号: 165006
• 分子式: C26H22F3N5O
• 平均质量: 477.4809896
• 单一同位素质量: 477.17764501
• SMILES: c1ccc(c(c1)c1ccc(cc1)C(F)(F)F)C(=O)Nc1ccc2c(c1)CCN(C2)Cc1ncn[nH]1
• Canonical SMILES: O=C(c1ccccc1c1ccc(cc1)C(F)(F)F)Nc1ccc2c(c1)CCN(C2)Cc1ncn[nH]1
• InChI: InChI=1S/C26H22F3N5O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33)
• InChIKey: WNDIAFXQKOHFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,4-triazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• IUPAC传统名: N-[2-(2H-1,2,4-triazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• 别名: N3-[2-[2-(4-Methoxyphenyl)ethenyl]-4-quinazolinyl]-N1,N1-dimethyl-1,3-propanediamine Hydrochloride Hydrate; CP-31398 Dihydrochloride Hydrate

登记号

• CAS号: 1217195-61-3
• PubChem SID: 162259139
• PubChem CID: 9826309

理论计算性质

• Acid pKa: 8.321081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4011297
• LogD (pH = 7.4): 4.7668853
• Log P: 4.7652297
• 摩尔折射率: 131.3548 cm^3
• 极化性: 48.403946 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C781370

CP-31398 dihyrochloride hydrate is a p53 stabilizer; apoptosis inducer.

参考文献

• Greenblatt, M., et al.: Cancer Res., 54, 4855 (1994)
• Takimoto, R., et al.: Cancer Biol. Ther., 1, 47 (1994)
• Demma, J., et al.: J. Biol. Chem., 279, 45887 (1994)
• Xu, J., et al.: Cancer Res., 70, 6566 (1994)