(2S)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 777297
• 分子式: C19H22N8O2
• 平均质量: 394.43038
• 单一同位素质量: 394.18657198
• SMILES: N1(C(=O)CCn2nnnc2)[C@H](C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCn1cnnn1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C19H22N8O2/c1-14-20-9-12-26(14)16-6-4-15(5-7-16)22-19(29)17-3-2-10-27(17)18(28)8-11-25-13-21-23-24-25/h4-7,9,12-13,17H,2-3,8,10-11H2,1H3,(H,22,29)/t17-/m0/s1
• InChIKey: LJFLSBQEJKPISI-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[4-(2-methylimidazol-1-yl)phenyl]-1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[3-(1H-tetrazol-1-yl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.513778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8277994
• LogD (pH = 7.4): -0.009829637
• Log P: 0.12438545
• 摩尔折射率: 129.9715 cm^3
• 极化性: 40.28615 Å^3
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.49
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 6