3-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]quinoline

• ChemBase编号: 445257
• 分子式: C20H17N5
• 平均质量: 327.38248
• 单一同位素质量: 327.14839557
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)c1cc2c(nc1)cccc2
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1cnc2c(c1)cccc2)C1CC1
• InChI: InChI=1S/C20H17N5/c1-13-10-17(8-9-21-13)25-20(23-19(24-25)14-6-7-14)16-11-15-4-2-3-5-18(15)22-12-16/h2-5,8-12,14H,6-7H2,1H3
• InChIKey: IGKOXAYPYHSNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]quinoline
• IUPAC传统名: 3-[5-cyclopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]quinoline
• 别名: 3-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.237125
• LogD (pH = 7.4): 3.0577767
• Log P: 3.7244487
• 摩尔折射率: 107.0749 cm^3
• 极化性: 39.070255 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.63
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3