4-{5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 537754
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCN(Cc2cscc2)CC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C19H20N4O2S/c24-16-3-1-15(2-4-16)17-11-18(21-20-17)19(25)23-8-6-22(7-9-23)12-14-5-10-26-13-14/h1-5,10-11,13,24H,6-9,12H2,(H,20,21)
• InChIKey: JWHISHKMXKPKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 4-(5-{[4-(3-thienylmethyl)-1-piperazinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.135014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5538583
• LogD (pH = 7.4): 2.519734
• Log P: 2.5769684
• 摩尔折射率: 103.0083 cm^3
• 极化性: 39.7706 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.6
• LOG S: -1.82
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4