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

• ChemBase编号: 478948
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(c1ncnn1CCC)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1ncnn1CCC)C
• InChI: InChI=1S/C14H22N6O/c1-4-6-11-8-12(19-18-11)14(21)17-10(3)13-15-9-16-20(13)7-5-2/h8-10H,4-7H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: CVGOUEQCBDFOIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.787529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5351111
• LogD (pH = 7.4): 1.5335623
• Log P: 1.5352966
• 摩尔折射率: 93.201 cm^3
• 极化性: 30.10107 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.67
• LOG S: -1.89
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7