N-(5-fluoro-2-methylphenyl)-2-{pyrazolo[1,5-a]pyridin-7-ylformamido}propanamide

• ChemBase编号: 851117
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(n2c(ccn2)ccc1)C(=O)NC(C(=O)Nc1cc(ccc1C)F)C
• Canonical SMILES: O=C(C(NC(=O)c1cccc2n1ncc2)C)Nc1cc(F)ccc1C
• InChI: InChI=1S/C18H17FN4O2/c1-11-6-7-13(19)10-15(11)22-17(24)12(2)21-18(25)16-5-3-4-14-8-9-20-23(14)16/h3-10,12H,1-2H3,(H,21,25)(H,22,24)
• InChIKey: PPJGCFGHMLXKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2-{pyrazolo[1,5-a]pyridin-7-ylformamido}propanamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2-{pyrazolo[1,5-a]pyridin-7-ylformamido}propanamide
• 别名: N-{2-[(5-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9551525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6346183
• LogD (pH = 7.4): 2.6346714
• Log P: 2.6346734
• 摩尔折射率: 103.9439 cm^3
• 极化性: 34.551815 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.95
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4