N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)methyl]thiophene-3-carboxamide

• ChemBase编号: 653814
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(n(ccn1)C(C)C)CN1CC(CNC(=O)c2cscc2)CC1
• Canonical SMILES: O=C(c1cscc1)NCC1CCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C17H24N4OS/c1-13(2)21-7-5-18-16(21)11-20-6-3-14(10-20)9-19-17(22)15-4-8-23-12-15/h4-5,7-8,12-14H,3,6,9-11H2,1-2H3,(H,19,22)
• InChIKey: XPNRLORLKUYMGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: N-({1-[(1-isopropylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide
• 别名: N-({1-[(1-isopropyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.957773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17446929
• LogD (pH = 7.4): 1.3076149
• Log P: 1.5886277
• 摩尔折射率: 93.6667 cm^3
• 极化性: 35.528824 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6