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

• ChemBase编号: 743917
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCc1cccnc1N(C)C)C
• InChI: InChI=1S/C16H23N5O/c1-6-21-12(3)14(11(2)19-21)16(22)18-10-13-8-7-9-17-15(13)20(4)5/h7-9H,6,10H2,1-5H3,(H,18,22)
• InChIKey: RCMPAWAMNIYBSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.77098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62609893
• LogD (pH = 7.4): 1.343986
• Log P: 1.3724637
• 摩尔折射率: 100.6241 cm^3
• 极化性: 32.464207 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.96
• LOG S: -3.07
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5