N,1-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 671328
• 分子式: C29H31N5OS
• 平均质量: 497.65434
• 单一同位素质量: 497.22493164
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1nc(cs1)c1ccccc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C29H31N5OS/c1-32(18-27-30-25(19-36-27)21-9-4-3-5-10-21)23-12-13-26-24(16-23)28(31-33(26)2)29(35)34-15-14-20-8-6-7-11-22(20)17-34/h3-11,19,23H,12-18H2,1-2H3
• InChIKey: MJLZXXHPAWRIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,1-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N,1-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• LogD (pH = 7.4): 4.346873
• Log P: 4.877194
• 摩尔折射率: 156.2056 cm^3
• 极化性: 56.139755 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6211574

Provided by Chembridge

• Log P: 4.51
• LOG S: -6.66
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0