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

• ChemBase编号: 488522
• 分子式: C19H21ClN6
• 平均质量: 368.86324
• 单一同位素质量: 368.15162238
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1cnccn1)C
• InChI: InChI=1S/C19H21ClN6/c1-24-13-16(19(23-24)15-3-2-4-17(20)11-15)14-25-7-9-26(10-8-25)18-12-21-5-6-22-18/h2-6,11-13H,7-10,14H2,1H3
• InChIKey: OCJOVCWCMIUKDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96755165
• LogD (pH = 7.4): 2.5683913
• Log P: 2.8769755
• 摩尔折射率: 115.6214 cm^3
• 极化性: 40.65165 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: 2.27
• LOG S: -3.65
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4