6-chloro-2-{1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 395371
• 分子式: C21H18ClFN6O
• 平均质量: 424.8586232
• 单一同位素质量: 424.12146513
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(c2nc(c3cc(c(cc3)OC)F)cnn2)CCC1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)N1CCCC1c1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C21H18ClFN6O/c1-30-19-7-4-12(9-14(19)23)17-11-24-28-21(27-17)29-8-2-3-18(29)20-25-15-6-5-13(22)10-16(15)26-20/h4-7,9-11,18H,2-3,8H2,1H3,(H,25,26)
• InChIKey: VRTVFJHWEIUJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-chloro-2-{1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• 别名: 6-chloro-2-{1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.028592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.084744
• LogD (pH = 7.4): 4.1791477
• Log P: 4.180598
• 摩尔折射率: 113.3452 cm^3
• 极化性: 44.331734 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.63
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 3