1-ethyl-N,3-dimethyl-N-[1-(pyridin-3-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 857040
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(C(=O)N(C(c2cnccc2)CC)C)c(nn(c1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1cn(nc1C)CC)C)c1cccnc1
• InChI: InChI=1S/C16H22N4O/c1-5-15(13-8-7-9-17-10-13)19(4)16(21)14-11-20(6-2)18-12(14)3/h7-11,15H,5-6H2,1-4H3
• InChIKey: JQOHPGVAJCHJRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5644342
• LogD (pH = 7.4): 1.6322197
• Log P: 1.6331745
• 摩尔折射率: 94.5718 cm^3
• 极化性: 31.396063 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -0.81
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5