4-chloro-N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 432005
• 分子式: C17H13ClF2N4O2
• 平均质量: 378.7605264
• 单一同位素质量: 378.0695098
• SMILES: c1(c(c[nH]n1)Cl)C(=O)NCc1c(Oc2c(c(c(cc2)C)F)F)nccc1
• Canonical SMILES: O=C(c1n[nH]cc1Cl)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C17H13ClF2N4O2/c1-9-4-5-12(14(20)13(9)19)26-17-10(3-2-6-21-17)7-22-16(25)15-11(18)8-23-24-15/h2-6,8H,7H2,1H3,(H,22,25)(H,23,24)
• InChIKey: CKKBDYBPQHCKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 4-chloro-N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.215434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7418745
• LogD (pH = 7.4): 3.735474
• Log P: 3.7420118
• 摩尔折射率: 92.6373 cm^3
• 极化性: 34.05779 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.48
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5