N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 393826
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)c2[nH]nnc2)cccc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C14H14N6O/c1-10-15-6-7-20(10)13-5-3-2-4-11(13)8-16-14(21)12-9-17-19-18-12/h2-7,9H,8H2,1H3,(H,16,21)(H,17,18,19)
• InChIKey: MDNDSQCECQRCEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.100052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53414196
• LogD (pH = 7.4): -0.7443908
• Log P: -0.6011397
• 摩尔折射率: 88.9567 cm^3
• 极化性: 29.393818 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.09
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4