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

• ChemBase编号: 780277
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H18N6O2S/c1-19-17(25)16-9-8-15(27-16)14-3-2-10-23(14)18(26)12-4-6-13(7-5-12)24-11-20-21-22-24/h4-9,11,14H,2-3,10H2,1H3,(H,19,25)
• InChIKey: PKOZRMCCYMRIKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.843207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6183372
• LogD (pH = 7.4): 1.6183373
• Log P: 1.6183374
• 摩尔折射率: 104.3376 cm^3
• 极化性: 38.12563 Å^3
• 极化表面积: 93.01 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: 1.29
• LOG S: -3.09
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4