1-(4-chlorophenyl)-4-{2-[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl}piperazine

• ChemBase编号: 449426
• 分子式: C19H24ClN7
• 平均质量: 385.89376
• 单一同位素质量: 385.17817148
• SMILES: c1(n2c(nnc2)CCN2CCN(c3ccc(cc3)Cl)CC2)n(nc(c1)C)C
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)CCc1nncn1c1cc(nn1C)C
• InChI: InChI=1S/C19H24ClN7/c1-15-13-19(24(2)23-15)27-14-21-22-18(27)7-8-25-9-11-26(12-10-25)17-5-3-16(20)4-6-17/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: HQBMQUNENATUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4-{2-[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl}piperazine
• IUPAC传统名: 1-(4-chlorophenyl)-4-{2-[4-(2,5-dimethylpyrazol-3-yl)-1,2,4-triazol-3-yl]ethyl}piperazine
• 别名: 1-(4-chlorophenyl)-4-{2-[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.026818363
• LogD (pH = 7.4): 1.6370046
• Log P: 2.0183403
• 摩尔折射率: 130.8933 cm^3
• 极化性: 40.5505 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.23
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5