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

• ChemBase编号: 694972
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C16H21ClN4O/c1-12-14(17)15(21(3)19-12)16(22)18-10-7-11-20(2)13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,22)
• InChIKey: OQKZPRKKFZDLTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.35264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8323872
• LogD (pH = 7.4): 2.0959134
• Log P: 2.1005626
• 摩尔折射率: 101.5933 cm^3
• 极化性: 33.530323 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6