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

• ChemBase编号: 703171
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(c(CNC(=O)C(Cn2nccc2)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C(Cn1cccn1)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c1-14(13-24-11-5-10-23-24)18(25)22-12-15-6-4-9-21-19(15)26-17-8-3-2-7-16(17)20/h2-11,14H,12-13H2,1H3,(H,22,25)
• InChIKey: SNKHPRLBQIZYRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.192061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8198802
• LogD (pH = 7.4): 2.8200665
• Log P: 2.820069
• 摩尔折射率: 106.2652 cm^3
• 极化性: 36.255238 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.51
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7