3-(4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine

• ChemBase编号: 549223
• 分子式: C21H25ClN6
• 平均质量: 396.9164
• 单一同位素质量: 396.18292251
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C21H25ClN6/c1-15-12-23-16(2)21(24-15)28-9-7-27(8-10-28)14-18-13-26(3)25-20(18)17-5-4-6-19(22)11-17/h4-6,11-13H,7-10,14H2,1-3H3
• InChIKey: YUIUIRCMHVSTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(4-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 3-(4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-piperazinyl)-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2182637
• LogD (pH = 7.4): 2.8247666
• Log P: 3.139716
• 摩尔折射率: 124.8044 cm^3
• 极化性: 44.183743 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.83
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4