N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 816876
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H16FN5O2/c1-13-15(12-23-18-8-10-25-26(13)18)19(27)24-11-14-5-4-9-22-20(14)28-17-7-3-2-6-16(17)21/h2-10,12H,11H2,1H3,(H,24,27)
• InChIKey: VVKWJEUTAKCOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5524235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6710048
• LogD (pH = 7.4): 2.671096
• Log P: 2.6710978
• 摩尔折射率: 112.1248 cm^3
• 极化性: 37.555065 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.75
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5