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

• ChemBase编号: 480224
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C19H22N6O/c20-12-14-4-3-8-21-18(14)24-10-6-15(7-11-24)23-19(26)16-13-22-25-9-2-1-5-17(16)25/h3-4,8,13,15H,1-2,5-7,9-11H2,(H,23,26)
• InChIKey: KZHYQONWYXMZAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.824394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3183827
• LogD (pH = 7.4): 1.319337
• Log P: 1.3193494
• 摩尔折射率: 111.3074 cm^3
• 极化性: 36.62181 Å^3
• 极化表面积: 86.84 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: 1.38
• LOG S: -3.2
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 3