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

• ChemBase编号: 863285
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H16N6O2S/c18-16(24)15-8-7-14(26-15)13-2-1-9-22(13)17(25)11-3-5-12(6-4-11)23-10-19-20-21-23/h3-8,10,13H,1-2,9H2,(H2,18,24)
• InChIKey: JULCCZYINRYWQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3946612
• LogD (pH = 7.4): 1.3946617
• Log P: 1.3946613
• 摩尔折射率: 99.4409 cm^3
• 极化性: 36.294655 Å^3
• 极化表面积: 107.0 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: 1.06
• LOG S: -2.79
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 4