(2S)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 755018
• 分子式: C19H22N8O2
• 平均质量: 394.43038
• 单一同位素质量: 394.18657198
• SMILES: n1nn(c(n1)C)CCC(=O)N1[C@H](C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCn1nnnc1C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N8O2/c1-14-22-23-24-26(14)12-8-18(28)25-10-3-7-17(25)19(29)21-15-5-2-6-16(13-15)27-11-4-9-20-27/h2,4-6,9,11,13,17H,3,7-8,10,12H2,1H3,(H,21,29)/t17-/m0/s1
• InChIKey: KTYZEZPASKWBBN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.15129
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44698176
• LogD (pH = 7.4): 0.447038
• Log P: 0.44703946
• 摩尔折射率: 120.3848 cm^3
• 极化性: 40.277195 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: -0.27
• LOG S: -3.15
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 6