4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-2-methylquinoline

• ChemBase编号: 637263
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(ncnn1CC)CN1CCN(c2c3c(nc(c2)C)cccc3)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C19H24N6/c1-3-25-19(20-14-21-25)13-23-8-10-24(11-9-23)18-12-15(2)22-17-7-5-4-6-16(17)18/h4-7,12,14H,3,8-11,13H2,1-2H3
• InChIKey: HRVNWFMRWFTADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-2-methylquinoline
• IUPAC传统名: 4-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-2-methylquinoline
• 别名: 4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24281217
• LogD (pH = 7.4): 0.9124989
• Log P: 2.1132221
• 摩尔折射率: 111.8152 cm^3
• 极化性: 38.982037 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: 2.38
• LOG S: -2.68
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4