5-(2-chloro-4-methoxyphenoxymethyl)-N-(3-hydroxy-3-methylbutyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 611199
• 分子式: C18H24ClN3O4
• 平均质量: 381.85386
• 单一同位素质量: 381.14553394
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(CCC(O)(C)C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C18H24ClN3O4/c1-18(2,24)7-8-22(3)17(23)15-9-12(20-21-15)11-26-16-6-5-13(25-4)10-14(16)19/h5-6,9-10,24H,7-8,11H2,1-4H3,(H,20,21)
• InChIKey: BHCDZNYSHQRTJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(3-hydroxy-3-methylbutyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(3-hydroxy-3-methylbutyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(3-hydroxy-3-methylbutyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.088341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9614462
• LogD (pH = 7.4): 1.960591
• Log P: 1.9614583
• 摩尔折射率: 100.6812 cm^3
• 极化性: 38.235027 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.78
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 8