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

• ChemBase编号: 553866
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: c1(n2cnnc2)c(c2c3c(CNCC3)ccc2)cc(cn1)C
• Canonical SMILES: Cc1cnc(c(c1)c1cccc2c1CCNC2)n1cnnc1
• InChI: InChI=1S/C17H17N5/c1-12-7-16(17(19-8-12)22-10-20-21-11-22)15-4-2-3-13-9-18-6-5-14(13)15/h2-4,7-8,10-11,18H,5-6,9H2,1H3
• InChIKey: GHROCGQUZDIGCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2607026
• LogD (pH = 7.4): -0.08173746
• Log P: 1.9116279
• 摩尔折射率: 99.1142 cm^3
• 极化性: 33.94676 Å^3

Provided by Chembridge

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