N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 580140
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(n(cnc1)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(c1cncn1C)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C15H15N5O/c1-19-10-17-9-14(19)15(21)18-8-12-4-2-3-5-13(12)20-7-6-16-11-20/h2-7,9-11H,8H2,1H3,(H,18,21)
• InChIKey: ULDOULLBGUKLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-3-methylimidazole-4-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-1-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.410504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.028365403
• LogD (pH = 7.4): 0.52620983
• Log P: 0.5604069
• 摩尔折射率: 90.3231 cm^3
• 极化性: 30.259802 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.32
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4