N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 669600
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c1(NC(=O)c2ncn[nH]2)c(cnn1CCCC)C
• Canonical SMILES: Cc1cnn(c1NC(=O)c1ncn[nH]1)CCCC
• InChI: InChI=1S/C11H16N6O/c1-3-4-5-17-10(8(2)6-14-17)15-11(18)9-12-7-13-16-9/h6-7H,3-5H2,1-2H3,(H,15,18)(H,12,13,16)
• InChIKey: WISQXYOCXZLEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.8600025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2620467
• LogD (pH = 7.4): 0.12908906
• Log P: 1.4148114
• 摩尔折射率: 81.0017 cm^3
• 极化性: 24.795982 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.64
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5