N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-ethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 405563
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: c1([nH]nc(c1)CC)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N4O2/c1-2-12-8-16(24-23-12)17(25)22-10-11-4-3-7-21-18(11)26-13-5-6-14(19)15(20)9-13/h3-9H,2,10H2,1H3,(H,22,25)(H,23,24)
• InChIKey: GDWDXAAUUWJCGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-ethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5-ethyl-2H-pyrazole-3-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.809213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.990384
• LogD (pH = 7.4): 2.9889522
• Log P: 2.9906025
• 摩尔折射率: 92.2592 cm^3
• 极化性: 33.88165 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: 2.06
• LOG S: -3.57
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6