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

• ChemBase编号: 425260
• 分子式: C18H21ClN6
• 平均质量: 356.85254
• 单一同位素质量: 356.15162238
• SMILES: c1(ncnn1CC)CN1CCN(c2nc3c(cc(cc3)Cl)cc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C18H21ClN6/c1-2-25-18(20-13-21-25)12-23-7-9-24(10-8-23)17-6-3-14-11-15(19)4-5-16(14)22-17/h3-6,11,13H,2,7-10,12H2,1H3
• InChIKey: QPUDKEWMGZHNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}quinoline
• IUPAC传统名: 6-chloro-2-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}quinoline
• 别名: 6-chloro-2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7216341
• LogD (pH = 7.4): 3.170383
• Log P: 3.180354
• 摩尔折射率: 112.342 cm^3
• 极化性: 39.06151 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: 2.66
• LOG S: -3.06
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4