2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 435357
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1n2c(nn1)CCCC2)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCc1nnc2n1CCCC2)c1ccccc1
• InChI: InChI=1S/C19H23N7O2/c1-2-24-18(14-8-4-3-5-9-14)23-26(19(24)28)13-17(27)20-12-16-22-21-15-10-6-7-11-25(15)16/h3-5,8-9H,2,6-7,10-13H2,1H3,(H,20,27)
• InChIKey: JCIFGLNAJFCMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.814841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7298405
• LogD (pH = 7.4): 0.73021686
• Log P: 0.7302232
• 摩尔折射率: 105.1259 cm^3
• 极化性: 38.81425 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.82
• 极化表面积: 99.63 Å^2
• 可自由旋转的化学键: 6