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

• ChemBase编号: 556070
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1ncn[nH]1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1ncn[nH]1)C)CC
• InChI: InChI=1S/C12H18N6O/c1-4-9(5-2)18-10(6-8(3)17-18)15-12(19)11-13-7-14-16-11/h6-7,9H,4-5H2,1-3H3,(H,15,19)(H,13,14,16)
• InChIKey: KRPIWSIONKGTSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.8603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3740865
• LogD (pH = 7.4): 0.24160907
• Log P: 1.5272889
• 摩尔折射率: 84.8938 cm^3
• 极化性: 26.623274 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: 1.69
• LOG S: -2.56
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5