8-{3-cyclopropyl-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}quinoline

• ChemBase编号: 592841
• 分子式: C21H19N5
• 平均质量: 341.40906
• 单一同位素质量: 341.16404563
• SMILES: n1(nc(nc1CCc1cnccc1)C1CC1)c1c2ncccc2ccc1
• Canonical SMILES: c1ccc(cn1)CCc1nc(nn1c1cccc2c1nccc2)C1CC1
• InChI: InChI=1S/C21H19N5/c1-5-16-6-3-13-23-20(16)18(7-1)26-19(24-21(25-26)17-9-10-17)11-8-15-4-2-12-22-14-15/h1-7,12-14,17H,8-11H2
• InChIKey: DGFMDUOUGRISND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-cyclopropyl-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{3-cyclopropyl-5-[2-(pyridin-3-yl)ethyl]-1,2,4-triazol-1-yl}quinoline
• 别名: 8-[3-cyclopropyl-5-(2-pyridin-3-ylethyl)-1H-1,2,4-triazol-1-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6360326
• LogD (pH = 7.4): 3.9015992
• Log P: 3.9067378
• 摩尔折射率: 101.1454 cm^3
• 极化性: 40.131374 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.01
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5