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

• ChemBase编号: 742987
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCCn1cnnc1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCCCn1cnnc1
• InChI: InChI=1S/C13H20N6O/c1-3-5-11-8-12(18(2)17-11)13(20)14-6-4-7-19-9-15-16-10-19/h8-10H,3-7H2,1-2H3,(H,14,20)
• InChIKey: VQJKELUAWJLHRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.444047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32203728
• LogD (pH = 7.4): -0.32167166
• Log P: -0.32166696
• 摩尔折射率: 89.6555 cm^3
• 极化性: 28.278482 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.17
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7