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

• ChemBase编号: 588396
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H20ClN3O3/c1-24(12-14-6-4-3-5-7-14)20(25)18-10-15(22-23-18)13-27-19-9-8-16(26-2)11-17(19)21/h3-11H,12-13H2,1-2H3,(H,22,23)
• InChIKey: NMFPLVDTGKIYRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6189098
• LogD (pH = 7.4): 3.6180432
• Log P: 3.618922
• 摩尔折射率: 105.0791 cm^3
• 极化性: 39.78756 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.08
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7