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

• ChemBase编号: 514103
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(c1ncn[nH]1)C
• Canonical SMILES: CC(c1ncn[nH]1)NC(=O)c1cc(n[nH]1)CCC
• InChI: InChI=1S/C11H16N6O/c1-3-4-8-5-9(16-15-8)11(18)14-7(2)10-12-6-13-17-10/h5-7H,3-4H2,1-2H3,(H,14,18)(H,15,16)(H,12,13,17)
• InChIKey: SFMIBKMPLPOXJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.211691
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5312843
• LogD (pH = 7.4): 0.47138175
• Log P: 0.53229016
• 摩尔折射率: 68.7124 cm^3
• 极化性: 24.684958 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 1.35
• LOG S: -2.16
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5