N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 344145
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1nnc2n1CCCC2)CCn1cccn1
• InChI: InChI=1S/C14H20N6O/c1-2-18(10-11-19-8-5-7-15-19)14(21)13-17-16-12-6-3-4-9-20(12)13/h5,7-8H,2-4,6,9-11H2,1H3
• InChIKey: WVNOVHIHDXTOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(pyrazol-1-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17436041
• LogD (pH = 7.4): 0.1745602
• Log P: 0.17456275
• 摩尔折射率: 92.1527 cm^3
• 极化性: 29.402067 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.84
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5