N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 665513
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1(ncc(c1)CN(C(=O)c1[nH]nnc1)C)c1c(C)cccc1
• Canonical SMILES: CN(C(=O)c1cnn[nH]1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C15H16N6O/c1-11-5-3-4-6-14(11)21-10-12(7-17-21)9-20(2)15(22)13-8-16-19-18-13/h3-8,10H,9H2,1-2H3,(H,16,18,19)
• InChIKey: BMJSPPGKHUIZLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1312003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3494664
• LogD (pH = 7.4): 0.3092407
• Log P: 1.4382606
• 摩尔折射率: 84.8672 cm^3
• 极化性: 31.221972 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.58
• LOG S: -1.86
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4