5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 130048
• 分子式: C22H16ClFN6O
• 平均质量: 434.8534432
• 单一同位素质量: 434.10581506
• SMILES: c1ncncc1CC1(C)C(=O)N(c2c1cc(c1cc(Cl)c(cc1)F)cc2)c1n[nH]cn1
• Canonical SMILES: O=C1N(c2n[nH]cn2)c2c(C1(C)Cc1cncnc1)cc(cc2)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C22H16ClFN6O/c1-22(8-13-9-25-11-26-10-13)16-6-14(15-2-4-18(24)17(23)7-15)3-5-19(16)30(20(22)31)21-27-12-28-29-21/h2-7,9-12H,8H2,1H3,(H,27,28,29)
• InChIKey: OABSWPUPIHULMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-3-yl)indol-2-one
• 别名: TROX-1

登记号

• PubChem SID: 162224333
• PubChem CID: 25256198
• Chemspider ID: 24750794
• 维基百科标题: TROX-1

理论计算性质

• Acid pKa: 8.701749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.03806
• LogD (pH = 7.4): 4.017645
• Log P: 4.03836
• 摩尔折射率: 115.8791 cm^3
• 极化性: 43.9794 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true