4-(1H-imidazol-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

• ChemBase编号: 855765
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(cncc1)c1ccc(C(=O)NCCC2N(CCC2)C)cc1
• Canonical SMILES: CN1CCCC1CCNC(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C17H22N4O/c1-20-11-2-3-15(20)8-9-19-17(22)14-4-6-16(7-5-14)21-12-10-18-13-21/h4-7,10,12-13,15H,2-3,8-9,11H2,1H3,(H,19,22)
• InChIKey: RIHGIABNKTXTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• 别名: 4-(1H-imidazol-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.521296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.461405
• LogD (pH = 7.4): -0.6264079
• Log P: 1.3548955
• 摩尔折射率: 98.0772 cm^3
• 极化性: 33.93831 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5