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

• ChemBase编号: 473532
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: n1(c2ncc(c3c4c(CNCC4)ccc3)cc2C)cnnc1
• Canonical SMILES: Cc1cc(cnc1n1cnnc1)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H17N5/c1-12-7-14(9-19-17(12)22-10-20-21-11-22)15-4-2-3-13-8-18-6-5-16(13)15/h2-4,7,9-11,18H,5-6,8H2,1H3
• InChIKey: DIZQWTBCTXVHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-[5-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• 别名: 5-[5-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): -1.2603955
• LogD (pH = 7.4): -0.10005794
• Log P: 1.9116279
• 摩尔折射率: 99.1142 cm^3
• 极化性: 33.942665 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