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

• ChemBase编号: 753506
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(C(=O)NC(c2ncnn2CC)CC)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CCC(c1ncnn1CC)NC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C17H20N6O/c1-3-14(16-18-11-20-23(16)4-2)21-17(24)13-10-19-22-15(13)12-8-6-5-7-9-12/h5-11,14H,3-4H2,1-2H3,(H,19,22)(H,21,24)
• InChIKey: JEHOEWXFSDSXFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.889663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3718133
• LogD (pH = 7.4): 2.370502
• Log P: 2.3718965
• 摩尔折射率: 104.2683 cm^3
• 极化性: 35.567165 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: 1.71
• LOG S: -3.03
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6