N-[(5-methylpyrazin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 511407
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C14H17N5O/c1-10-6-16-11(7-15-10)8-17-14(20)12-9-18-19-5-3-2-4-13(12)19/h6-7,9H,2-5,8H2,1H3,(H,17,20)
• InChIKey: CUAURBZYGGDNNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.520824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32954144
• LogD (pH = 7.4): -0.3294889
• Log P: -0.32948795
• 摩尔折射率: 85.8477 cm^3
• 极化性: 27.88669 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.78
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3