4-chloro-N-(2-hydroxyethyl)-1,3-dimethyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 646776
• 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)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1n(C)nc(c1Cl)C)Cc1ccccc1C
• InChI: InChI=1S/C16H20ClN3O2/c1-11-6-4-5-7-13(11)10-20(8-9-21)16(22)15-14(17)12(2)18-19(15)3/h4-7,21H,8-10H2,1-3H3
• InChIKey: MPJGFMOTCLPUGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5728855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9022841
• LogD (pH = 7.4): 1.9023064
• Log P: 1.9023068
• 摩尔折射率: 99.0531 cm^3
• 极化性: 32.945393 Å^3
• 极化表面积: 58.36 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: 1.85
• LOG S: -3.13
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5