4-methyl-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}quinoline

• ChemBase编号: 640561
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Cc1cc(nc2c1cccc2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H22N6/c1-15-12-18(21-17-5-3-2-4-16(15)17)23-9-6-22(7-10-23)8-11-24-14-19-13-20-24/h2-5,12-14H,6-11H2,1H3
• InChIKey: WOQLYIRQOPLIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}quinoline
• IUPAC传统名: 4-methyl-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}quinoline
• 别名: 4-methyl-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5052961
• LogD (pH = 7.4): 2.4063768
• Log P: 2.737004
• 摩尔折射率: 107.9792 cm^3
• 极化性: 37.139847 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.21
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4