1-ethyl-3,5-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 569615
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCc1ccccc1n1ncnc1)C
• InChI: InChI=1S/C17H20N6O/c1-4-22-13(3)16(12(2)21-22)17(24)19-9-14-7-5-6-8-15(14)23-11-18-10-20-23/h5-8,10-11H,4,9H2,1-3H3,(H,19,24)
• InChIKey: ZQYCGJWUSMTTKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.286376
• LogD (pH = 7.4): 1.2869265
• Log P: 1.2869337
• 摩尔折射率: 105.5747 cm^3
• 极化性: 34.7312 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.87
• LOG S: -3.16
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5