1-methyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 631263
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1nnc([nH]1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1nnc([nH]1)C)C)C
• InChI: InChI=1S/C14H22N6O/c1-9(2)7-11-8-12(20(4)19-11)14(21)15-6-5-13-16-10(3)17-18-13/h8-9H,5-7H2,1-4H3,(H,15,21)(H,16,17,18)
• InChIKey: SBRSDDAXXLBDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.656123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.036663894
• LogD (pH = 7.4): 0.03748736
• Log P: 0.03771249
• 摩尔折射率: 93.4327 cm^3
• 极化性: 30.035963 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.71
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6