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

• ChemBase编号: 478507
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: N1(C(=O)Cc2ccc(n3nnnc3)cc2)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H18N6O2S/c19-18(26)16-8-7-15(27-16)14-2-1-9-23(14)17(25)10-12-3-5-13(6-4-12)24-11-20-21-22-24/h3-8,11,14H,1-2,9-10H2,(H2,19,26)
• InChIKey: JXPAZDMUCWPINO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3748266
• LogD (pH = 7.4): 1.374827
• Log P: 1.3748267
• 摩尔折射率: 103.4923 cm^3
• 极化性: 38.332302 Å^3
• 极化表面积: 107.0 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.68
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 5