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

• ChemBase编号: 661997
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: n1(nnnc1C)c1cc(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)ccc1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C18H18N6O2S/c1-11-20-21-22-24(11)13-5-2-4-12(10-13)18(26)23-9-3-6-14(23)15-7-8-16(27-15)17(19)25/h2,4-5,7-8,10,14H,3,6,9H2,1H3,(H2,19,25)
• InChIKey: SHKXKWADAPMPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[3-(5-methyl-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): 1.5177257
• LogD (pH = 7.4): 1.5177263
• Log P: 1.5177261
• 摩尔折射率: 103.8816 cm^3
• 极化性: 38.049442 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: 1.26
• LOG S: -3.07
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 4