4-chloro-1,3-dimethyl-N-[(3-propoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 359064
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCc1cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)CNC(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C16H20ClN3O2/c1-4-8-22-13-7-5-6-12(9-13)10-18-16(21)15-14(17)11(2)19-20(15)3/h5-7,9H,4,8,10H2,1-3H3,(H,18,21)
• InChIKey: MBMQEYGHAMPDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,3-dimethyl-N-[(3-propoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2,5-dimethyl-N-[(3-propoxyphenyl)methyl]pyrazole-3-carboxamide
• 别名: 4-chloro-1,3-dimethyl-N-(3-propoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.303129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5769467
• LogD (pH = 7.4): 2.5769696
• Log P: 2.5769703
• 摩尔折射率: 98.5587 cm^3
• 极化性: 33.074093 Å^3
• 极化表面积: 56.15 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: 2.66
• LOG S: -3.82
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6