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

• ChemBase编号: 437160
• 分子式: C16H22ClN5O
• 平均质量: 335.83178
• 单一同位素质量: 335.15128803
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1n(C)nc(c1Cl)C)CC
• InChI: InChI=1S/C16H22ClN5O/c1-5-22(6-2)15-12(8-7-9-18-15)10-19-16(23)14-13(17)11(3)20-21(14)4/h7-9H,5-6,10H2,1-4H3,(H,19,23)
• InChIKey: UGQIBGPZTOWPCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.277431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3519281
• LogD (pH = 7.4): 2.0290406
• Log P: 2.0537562
• 摩尔折射率: 104.9053 cm^3
• 极化性: 34.48655 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6