4-chloro-1,5-dimethyl-N-{2-[methyl(phenyl)amino]propyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 842644
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCC(N(c1ccccc1)C)C
• Canonical SMILES: CC(N(c1ccccc1)C)CNC(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C16H21ClN4O/c1-11(20(3)13-8-6-5-7-9-13)10-18-16(22)15-14(17)12(2)21(4)19-15/h5-9,11H,10H2,1-4H3,(H,18,22)
• InChIKey: ZNZUJOOKSAAASR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9046545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9475806
• LogD (pH = 7.4): 2.9906394
• Log P: 2.9912183
• 摩尔折射率: 101.4554 cm^3
• 极化性: 33.5276 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5