N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyridine-2-carboxamide

• ChemBase编号: 733109
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)c1nn2c(c1)cccc2
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)c1cc2n(n1)cccc2)C
• InChI: InChI=1S/C19H16FN5O/c1-13-11-21-25(12-14-5-4-6-15(20)9-14)18(13)22-19(26)17-10-16-7-2-3-8-24(16)23-17/h2-11H,12H2,1H3,(H,22,26)
• InChIKey: RIGHEJXKUXBVFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyridine-2-carboxamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}pyrazolo[1,5-a]pyridine-2-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.631825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8786104
• LogD (pH = 7.4): 3.8786626
• Log P: 3.8786657
• 摩尔折射率: 119.1663 cm^3
• 极化性: 36.159943 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 2.33
• LOG S: -3.74
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4