2-methyl-6-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 368050
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n12c(=O)n(nc1CCC(c1n(ncn1)CCc1ccccc1)C2)C
• Canonical SMILES: Cn1nc2n(c1=O)CC(CC2)c1ncnn1CCc1ccccc1
• InChI: InChI=1S/C17H20N6O/c1-21-17(24)22-11-14(7-8-15(22)20-21)16-18-12-19-23(16)10-9-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
• InChIKey: JMYOTISHDDMSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 2-methyl-6-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 2-methyl-6-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0117686
• LogD (pH = 7.4): 2.0118473
• Log P: 2.0118482
• 摩尔折射率: 101.8413 cm^3
• 极化性: 33.89594 Å^3
• 极化表面积: 66.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.41
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 4