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

• ChemBase编号: 691565
• 分子式: C20H17N5
• 平均质量: 327.38248
• 单一同位素质量: 327.14839557
• SMILES: n1(c(nc(n1)C1CC1)c1cc2c(nc1)cccc2)c1ncccc1C
• Canonical SMILES: Cc1cccnc1n1nc(nc1c1cnc2c(c1)cccc2)C1CC1
• InChI: InChI=1S/C20H17N5/c1-13-5-4-10-21-19(13)25-20(23-18(24-25)14-8-9-14)16-11-15-6-2-3-7-17(15)22-12-16/h2-7,10-12,14H,8-9H2,1H3
• InChIKey: QWHDIKBGSWPDLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]quinoline
• IUPAC传统名: 3-[5-cyclopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]quinoline
• 别名: 3-[3-cyclopropyl-1-(3-methylpyridin-2-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): 4.647008
• LogD (pH = 7.4): 4.649866
• Log P: 4.649903
• 摩尔折射率: 107.8381 cm^3
• 极化性: 38.37505 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