4-methyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H-imidazole-5-carboxamide

• ChemBase编号: 402032
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(C(=O)N(Cc2ncccc2)CCc2ccccc2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1C(=O)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-15-18(22-14-21-15)19(24)23(13-17-9-5-6-11-20-17)12-10-16-7-3-2-4-8-16/h2-9,11,14H,10,12-13H2,1H3,(H,21,22)
• InChIKey: ICQUBNFUVVTYMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-3H-imidazole-4-carboxamide
• 别名: 4-methyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.91353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6576815
• LogD (pH = 7.4): 1.8032265
• Log P: 1.8055464
• 摩尔折射率: 93.6547 cm^3
• 极化性: 35.55883 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.96
• LOG S: -1.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6