5-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 643376
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: n1(c2nc(c(c3c4c(CNCC4)ccc3)cc2)C)cnnc1
• Canonical SMILES: Cc1nc(ccc1c1cccc2c1CCNC2)n1cnnc1
• InChI: InChI=1S/C17H17N5/c1-12-14(5-6-17(21-12)22-10-19-20-11-22)16-4-2-3-13-9-18-8-7-15(13)16/h2-6,10-11,18H,7-9H2,1H3
• InChIKey: ONSCZPPDCPXSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-[2-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• 别名: 5-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.655778
• LogD (pH = 7.4): -0.48396364
• Log P: 1.5295767
• 摩尔折射率: 98.6645 cm^3
• 极化性: 33.942635 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.55
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2