1-[(4-chlorophenyl)methyl]-4-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 780624
• 分子式: C19H19ClN4OS
• 平均质量: 386.89836
• 单一同位素质量: 386.09680993
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C19H19ClN4OS/c20-16-3-1-14(2-4-16)12-23-6-8-24(9-7-23)19(25)18-11-17(21-22-18)15-5-10-26-13-15/h1-5,10-11,13H,6-9,12H2,(H,21,22)
• InChIKey: SREXMOWSYNJJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperazine
• 别名: 1-(4-chlorobenzyl)-4-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 9.239574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9294198
• LogD (pH = 7.4): 3.4645476
• Log P: 3.4845784
• 摩尔折射率: 105.8322 cm^3
• 极化性: 41.04474 Å^3
• 极化表面积: 52.23 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: 1.97
• LOG S: -3.7
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4