5-(2,4-difluorophenoxymethyl)-N-[(5,6-dimethylpyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 741015
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)NCc1cc(c(nc1)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)NCc1cnc(c(c1)C)C
• InChI: InChI=1S/C19H18F2N4O2/c1-11-5-13(8-22-12(11)2)9-23-19(26)17-7-15(24-25-17)10-27-18-4-3-14(20)6-16(18)21/h3-8H,9-10H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: NCGICGDYIFXQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[(5,6-dimethylpyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[(5,6-dimethylpyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[(5,6-dimethylpyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1148872
• LogD (pH = 7.4): 2.6385515
• Log P: 2.6613955
• 摩尔折射率: 96.823 cm^3
• 极化性: 35.582283 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.68
• LOG S: -2.05
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6