1-(5-chloropyridin-2-yl)-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 741661
• 分子式: C21H24ClN5
• 平均质量: 381.90176
• 单一同位素质量: 381.17202347
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H24ClN5/c1-15-3-4-17(11-16(15)2)21-18(12-24-25-21)14-26-7-9-27(10-8-26)20-6-5-19(22)13-23-20/h3-6,11-13H,7-10,14H2,1-2H3,(H,24,25)
• InChIKey: QMLDTKPTZLUZKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.508236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.883317
• LogD (pH = 7.4): 4.568758
• Log P: 4.9978147
• 摩尔折射率: 112.6447 cm^3
• 极化性: 43.327927 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.17
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4