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

• ChemBase编号: 673994
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H](C(=O)Nc2cc(n3nnnc3)ccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC[C@H]1C(=O)Nc1cccc(c1)n1cnnn1)C
• InChI: InChI=1S/C20H26N8O/c1-4-27-15(3)18(14(2)23-27)12-26-10-6-9-19(26)20(29)22-16-7-5-8-17(11-16)28-13-21-24-25-28/h5,7-8,11,13,19H,4,6,9-10,12H2,1-3H3,(H,22,29)/t19-/m0/s1
• InChIKey: PAWYKLMJCYCZRV-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.14265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31476185
• LogD (pH = 7.4): 1.2876604
• Log P: 1.5977054
• 摩尔折射率: 126.577 cm^3
• 极化性: 42.234756 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.38
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6