N-(1H-imidazol-2-ylmethyl)-5-[1-(2-phenylethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 643369
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: s1c(ccc1C(=O)NCc1ncc[nH]1)C1N(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CCc1ccccc1)NCc1ncc[nH]1
• InChI: InChI=1S/C21H24N4OS/c26-21(24-15-20-22-11-12-23-20)19-9-8-18(27-19)17-7-4-13-25(17)14-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,17H,4,7,10,13-15H2,(H,22,23)(H,24,26)
• InChIKey: KOFPTQWDZWTHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-5-[1-(2-phenylethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-5-[1-(2-phenylethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-5-[1-(2-phenylethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.589506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6379531
• LogD (pH = 7.4): 1.5662241
• Log P: 3.1921482
• 摩尔折射率: 108.723 cm^3
• 极化性: 41.439556 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.58
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7