N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 468667
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CNC(=O)C2CCCCC2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(C1)CNC(=O)C1CCCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-3-18-21-14(2)17(22-18)13-23-10-9-15(12-23)11-20-19(24)16-7-5-4-6-8-16/h15-16H,3-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: JLWZMWNZMKPJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.445937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.201229
• LogD (pH = 7.4): 0.9806907
• Log P: 1.8722599
• 摩尔折射率: 97.2381 cm^3
• 极化性: 37.72739 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.28
• LOG S: -2.72
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6