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

• ChemBase编号: 392437
• 分子式: C19H18ClN5O2
• 平均质量: 383.83152
• 单一同位素质量: 383.11490252
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCN(c2ncccc2Cl)CC1
• Canonical SMILES: Clc1cccnc1N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H18ClN5O2/c20-14-5-3-7-21-18(14)24-8-10-25(11-9-24)19(27)16-12-15(22-23-16)13-4-1-2-6-17(13)26/h1-7,12,26H,8-11H2,(H,22,23)
• InChIKey: ZFGLHESPYHMONG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.802894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8818045
• LogD (pH = 7.4): 2.926483
• Log P: 2.9440033
• 摩尔折射率: 104.7498 cm^3
• 极化性: 39.90064 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.01
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3