1-methyl-N-[3-(pyridin-3-yl)propyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 602134
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c1(n(ccn1)C)C(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(c1nccn1C)NCCCc1cccnc1
• InChI: InChI=1S/C13H16N4O/c1-17-9-8-15-12(17)13(18)16-7-3-5-11-4-2-6-14-10-11/h2,4,6,8-10H,3,5,7H2,1H3,(H,16,18)
• InChIKey: HEVDYRYLVMVTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(pyridin-3-yl)propyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: 1-methyl-N-[3-(pyridin-3-yl)propyl]imidazole-2-carboxamide
• 别名: 1-methyl-N-(3-pyridin-3-ylpropyl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.643788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6761521
• LogD (pH = 7.4): 0.7689898
• Log P: 0.77034366
• 摩尔折射率: 69.1735 cm^3
• 极化性: 25.97119 Å^3
• 极化表面积: 59.81 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: 0.61
• LOG S: -0.2
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5