N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 673374
• 分子式: C19H15FN6O2
• 平均质量: 378.3598032
• 单一同位素质量: 378.12405197
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H15FN6O2/c1-12-8-10-26-16(24-25-19(26)23-12)17(27)22-11-13-5-4-9-21-18(13)28-15-7-3-2-6-14(15)20/h2-10H,11H2,1H3,(H,22,27)
• InChIKey: UAFGDFQDKBUDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-7-methyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.091981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1742669
• LogD (pH = 7.4): 1.1743206
• Log P: 1.174322
• 摩尔折射率: 102.276 cm^3
• 极化性: 36.744823 Å^3
• 极化表面积: 94.3 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.18
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5