2-propyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyridine-4-carboxamide

• ChemBase编号: 633679
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n12c(c(cn1)CNC(=O)c1cc(ncc1)CCC)cccc2
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C17H18N4O/c1-2-5-15-10-13(7-8-18-15)17(22)19-11-14-12-20-21-9-4-3-6-16(14)21/h3-4,6-10,12H,2,5,11H2,1H3,(H,19,22)
• InChIKey: TZEZQZIMBBOXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyridine-4-carboxamide
• IUPAC传统名: 2-propyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyridine-4-carboxamide
• 别名: 2-propyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)isonicotinamide

理论计算性质

JChem

• 极化性: 32.763134 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.115238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3506336
• LogD (pH = 7.4): 2.3606453
• Log P: 2.3607748
• 摩尔折射率: 96.2281 cm^3

Provided by Chembridge

• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.63