1-cyclopropyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 677795
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(cnc1)CC(C)C)C1CC1
• Canonical SMILES: CC(Cn1cncc1CNC(=O)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C16H24N4O2/c1-11(2)8-19-10-17-6-14(19)7-18-16(22)12-5-15(21)20(9-12)13-3-4-13/h6,10-13H,3-5,7-9H2,1-2H3,(H,18,22)
• InChIKey: KOCMCFHSHXBSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.364808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5762847
• LogD (pH = 7.4): -0.13353072
• Log P: -0.10099981
• 摩尔折射率: 83.2564 cm^3
• 极化性: 31.98458 Å^3
• 极化表面积: 67.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.25
• 极化表面积: 67.23 Å^2