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

• ChemBase编号: 718231
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(C(=O)N(Cc2ccncc2)CCC)c(nc[nH]1)C
• Canonical SMILES: CCCN(C(=O)c1[nH]cnc1C)Cc1ccncc1
• InChI: InChI=1S/C14H18N4O/c1-3-8-18(9-12-4-6-15-7-5-12)14(19)13-11(2)16-10-17-13/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
• InChIKey: JLYJNKKPGFORGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.916251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35012162
• LogD (pH = 7.4): 0.58655334
• Log P: 0.5902706
• 摩尔折射率: 74.0819 cm^3
• 极化性: 27.808022 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -0.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5