N-(4-fluoro-2-methylphenyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-ylformamido}propanamide

• ChemBase编号: 355630
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCCC(=O)Nc1c(cc(cc1)F)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCNC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C18H21FN4O2/c1-12-10-13(19)5-6-15(12)22-17(24)7-8-20-18(25)14-11-21-23-9-3-2-4-16(14)23/h5-6,10-11H,2-4,7-9H2,1H3,(H,20,25)(H,22,24)
• InChIKey: ATUXSAVAMXSCDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-ylformamido}propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-ylformamido}propanamide
• 别名: N-{3-[(4-fluoro-2-methylphenyl)amino]-3-oxopropyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.65591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9739245
• LogD (pH = 7.4): 1.9739623
• Log P: 1.973963
• 摩尔折射率: 105.7985 cm^3
• 极化性: 34.259808 Å^3
• 极化表面积: 76.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.68
• 极化表面积: 76.02 Å^2