N-[4-({[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}methyl)phenyl]cyclopropanecarboxamide

• ChemBase编号: 727239
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n(ccn1)C)CNC(=O)Cc1ccc(NC(=O)C2CC2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)NC(=O)C1CC1)NCc1nccn1C
• InChI: InChI=1S/C17H20N4O2/c1-21-9-8-18-15(21)11-19-16(22)10-12-2-6-14(7-3-12)20-17(23)13-4-5-13/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,19,22)(H,20,23)
• InChIKey: GLUMTXSRFYNMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}methyl)phenyl]cyclopropanecarboxamide
• IUPAC传统名: N-[4-({[(1-methylimidazol-2-yl)methyl]carbamoyl}methyl)phenyl]cyclopropanecarboxamide
• 别名: N-[4-(2-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}-2-oxoethyl)phenyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0959635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.39608452
• LogD (pH = 7.4): 0.9301695
• Log P: 0.94807976
• 摩尔折射率: 88.1378 cm^3
• 极化性: 33.06942 Å^3
• 极化表面积: 76.02 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: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -4.01
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6