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

• ChemBase编号: 342766
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c1-3-15-12(2)17(24-23-15)18(25)22-11-13-7-6-10-21-19(13)26-16-9-5-4-8-14(16)20/h4-10H,3,11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: BFBFFWSOSZUESP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.799501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3611503
• LogD (pH = 7.4): 3.361303
• Log P: 3.361322
• 摩尔折射率: 97.084 cm^3
• 极化性: 35.89954 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: 2.15
• LOG S: -3.62
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6