3-(4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 839096
• 分子式: C19H25ClN4O2S
• 平均质量: 408.9454
• 单一同位素质量: 408.13867474
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCN(C2CS(=O)(=O)CC2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCN(CC1)C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C19H25ClN4O2S/c1-22-12-16(19(21-22)15-3-2-4-17(20)11-15)13-23-6-8-24(9-7-23)18-5-10-27(25,26)14-18/h2-4,11-12,18H,5-10,13-14H2,1H3
• InChIKey: VAMVCVMZUMEBQJ-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)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(1,1-dioxidotetrahydro-3-thienyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5850148
• LogD (pH = 7.4): 1.5575585
• Log P: 1.6068262
• 摩尔折射率: 119.6742 cm^3
• 极化性: 44.04782 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.51
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4