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

• ChemBase编号: 589787
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H25ClN4O2/c1-26-15-18(23(25-26)17-5-6-21-22(13-17)30-12-11-29-21)16-27-7-9-28(10-8-27)20-4-2-3-19(24)14-20/h2-6,13-15H,7-12,16H2,1H3
• InChIKey: PGTYKWABHGMNOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9750698
• LogD (pH = 7.4): 3.7007775
• Log P: 4.230995
• 摩尔折射率: 130.5791 cm^3
• 极化性: 46.748917 Å^3
• 极化表面积: 42.76 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: 4.06
• LOG S: -5.08
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 4