1-(5-chloropyridin-2-yl)-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 854384
• 分子式: C18H17ClN6O
• 平均质量: 368.82018
• 单一同位素质量: 368.11523687
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C18H17ClN6O/c19-14-1-2-17(21-12-14)24-7-9-25(10-8-24)18(26)16-11-15(22-23-16)13-3-5-20-6-4-13/h1-6,11-12H,7-10H2,(H,22,23)
• InChIKey: VSKXZHHXFMNNMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.307799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9887166
• LogD (pH = 7.4): 2.024155
• Log P: 2.0298963
• 摩尔折射率: 100.612 cm^3
• 极化性: 38.37825 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 0.12
• LOG S: -3.3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3