N-(5-methyl-2-pentanamidophenyl)pyrazolo[1,5-a]pyridine-2-carboxamide

• ChemBase编号: 762019
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nn2c(c1)cccc2)C(=O)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1cc2n(n1)cccc2)C
• InChI: InChI=1S/C20H22N4O2/c1-3-4-8-19(25)21-16-10-9-14(2)12-17(16)22-20(26)18-13-15-7-5-6-11-24(15)23-18/h5-7,9-13H,3-4,8H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: LGYJUWUPWJXOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-2-pentanamidophenyl)pyrazolo[1,5-a]pyridine-2-carboxamide
• IUPAC传统名: N-(5-methyl-2-pentanamidophenyl)pyrazolo[1,5-a]pyridine-2-carboxamide
• 别名: N-[5-methyl-2-(pentanoylamino)phenyl]pyrazolo[1,5-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.991849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3217225
• LogD (pH = 7.4): 4.3217125
• Log P: 4.321723
• 摩尔折射率: 114.8725 cm^3
• 极化性: 38.73705 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.71
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 6