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

• ChemBase编号: 441622
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C17H15FN4O2/c1-11-9-14(22-21-11)16(23)20-10-12-5-4-8-19-17(12)24-15-7-3-2-6-13(15)18/h2-9H,10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: FPIMLIMXWBYRDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.871952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1471224
• LogD (pH = 7.4): 2.1459353
• Log P: 2.1473649
• 摩尔折射率: 87.4159 cm^3
• 极化性: 32.309296 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.57
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5