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

• ChemBase编号: 712705
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N(Cc1c(OC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nn(c(c1Cl)C)C)Cc1ccccc1OC
• InChI: InChI=1S/C16H20ClN3O3/c1-11-14(17)15(18-19(11)2)16(22)20(8-9-21)10-12-6-4-5-7-13(12)23-3/h4-7,21H,8-10H2,1-3H3
• InChIKey: YOZRTPDIXFILEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7652537
• LogD (pH = 7.4): 1.7652545
• Log P: 1.7652545
• 摩尔折射率: 100.7838 cm^3
• 极化性: 33.72685 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.77
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6