1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 644977
• 分子式: C22H26ClN5
• 平均质量: 395.92834
• 单一同位素质量: 395.18767354
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C22H26ClN5/c1-16-11-21(12-17(2)24-16)28-9-7-27(8-10-28)15-19-14-26(3)25-22(19)18-5-4-6-20(23)13-18/h4-6,11-14H,7-10,15H2,1-3H3
• InChIKey: NBFTWNLATVAUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37808535
• LogD (pH = 7.4): 1.639651
• Log P: 3.7629306
• 摩尔折射率: 126.6478 cm^3
• 极化性: 45.085815 Å^3
• 极化表面积: 37.19 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: 4.03
• LOG S: -5.4
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4