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

• ChemBase编号: 363803
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C14H20N6O/c1-2-19-10-16-18-13(19)6-7-15-14(21)11-9-17-20-8-4-3-5-12(11)20/h9-10H,2-8H2,1H3,(H,15,21)
• InChIKey: CTMRXPIUQCXYGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.3
• LOG S: -2.87
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 92.9349 cm^3
• 极化性: 29.31638 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.714322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29544395
• LogD (pH = 7.4): -0.29524633
• Log P: -0.29524362