N-(pyridin-2-yl)-5-{1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 575421
• 分子式: C17H17N7O2S
• 平均质量: 383.42758
• 单一同位素质量: 383.11644382
• SMILES: N1(C(=O)Cn2nnnc2)C(c2sc(C(=O)Nc3ncccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1ccccn1)Cn1cnnn1
• InChI: InChI=1S/C17H17N7O2S/c25-16(10-23-11-19-21-22-23)24-9-3-4-12(24)13-6-7-14(27-13)17(26)20-15-5-1-2-8-18-15/h1-2,5-8,11-12H,3-4,9-10H2,(H,18,20,26)
• InChIKey: XYNCCWOOHRXMOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-yl)-5-{1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(pyridin-2-yl)-5-{1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-2-pyridinyl-5-[1-(1H-tetrazol-1-ylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.000269
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1745108
• LogD (pH = 7.4): 1.1750213
• Log P: 1.1751329
• 摩尔折射率: 113.4227 cm^3
• 极化性: 37.01549 Å^3
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.63
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 5