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

• ChemBase编号: 358896
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1ncn[nH]1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C15H16N6O/c1-10-4-3-5-12(6-10)8-21-13(7-11(2)20-21)18-15(22)14-16-9-17-19-14/h3-7,9H,8H2,1-2H3,(H,18,22)(H,16,17,19)
• InChIKey: XBMJTVFPARWZSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.860288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7935673
• LogD (pH = 7.4): 0.66107345
• Log P: 1.9467556
• 摩尔折射率: 96.3322 cm^3
• 极化性: 30.588211 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: 2.06
• LOG S: -3.12
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4