2-{5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 501666
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H21N5O2/c26-19-4-2-1-3-16(19)17-13-18(23-22-17)20(27)25-11-9-24(10-12-25)14-15-5-7-21-8-6-15/h1-8,13,26H,9-12,14H2,(H,22,23)
• InChIKey: ITRVLQSAQAIUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73322433
• LogD (pH = 7.4): 1.5306045
• Log P: 1.578854
• 摩尔折射率: 103.7456 cm^3
• 极化性: 40.231075 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.803855

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -0.57
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4