N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 455847
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: n1(C(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)C)nccc1
• Canonical SMILES: O=C(C(n1cccn1)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H17FN4O2/c1-13(23-11-5-10-22-23)17(24)21-12-14-6-4-9-20-18(14)25-16-8-3-2-7-15(16)19/h2-11,13H,12H2,1H3,(H,21,24)
• InChIKey: AWLCPVRVEPFBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(pyrazol-1-yl)propanamide
• 别名: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-2-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.954104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6086745
• LogD (pH = 7.4): 2.6088312
• Log P: 2.6088343
• 摩尔折射率: 101.4852 cm^3
• 极化性: 34.420364 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.15
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6