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

• ChemBase编号: 836495
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cn(nc1)C(C)C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C12H18N6O/c1-7(2)18-6-10(5-13-18)12(19)14-8(3)11-15-9(4)16-17-11/h5-8H,1-4H3,(H,14,19)(H,15,16,17)
• InChIKey: CVXKXSYVUDTJNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6821315
• LogD (pH = 7.4): 0.6727097
• Log P: 0.68255675
• 摩尔折射率: 84.0233 cm^3
• 极化性: 26.436792 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: -0.1
• LOG S: -2.34
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4