N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1-ethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 773015
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: c1(C(=O)NCc2c(Oc3c(cc(cc3)F)F)nccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C18H16F2N4O2/c1-2-24-11-13(10-23-24)17(25)22-9-12-4-3-7-21-18(12)26-16-6-5-14(19)8-15(16)20/h3-8,10-11H,2,9H2,1H3,(H,22,25)
• InChIKey: ZNNWSQHADHIBSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7191114
• LogD (pH = 7.4): 2.719178
• Log P: 2.7191794
• 摩尔折射率: 103.1279 cm^3
• 极化性: 33.88196 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.36
• LOG S: -3.83
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6