5-(3-fluorophenoxymethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 846600
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C20H20FN3O3/c1-24(12-14-6-3-4-9-19(14)26-2)20(25)18-11-16(22-23-18)13-27-17-8-5-7-15(21)10-17/h3-11H,12-13H2,1-2H3,(H,22,23)
• InChIKey: FITJGSQCXCSBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-(2-methoxybenzyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.08259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.157567
• LogD (pH = 7.4): 3.1567004
• Log P: 3.1575794
• 摩尔折射率: 100.4907 cm^3
• 极化性: 37.56824 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: 3.42
• LOG S: -5.24
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6