1-(5-chloropyridin-2-yl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

• ChemBase编号: 415353
• 分子式: C19H18ClN5O
• 平均质量: 367.83212
• 单一同位素质量: 367.1199879
• SMILES: C(=O)(N1CCN(c2ncc(cc2)Cl)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H18ClN5O/c20-16-5-6-18(21-13-16)24-9-11-25(12-10-24)19(26)15-3-1-14(2-4-15)17-7-8-22-23-17/h1-8,13H,9-12H2,(H,22,23)
• InChIKey: UJBMGLKGTWXVMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2952075
• LogD (pH = 7.4): 3.327144
• Log P: 3.3275676
• 摩尔折射率: 102.8914 cm^3
• 极化性: 39.2548 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3