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

• ChemBase编号: 619095
• 分子式: C16H22ClN5
• 平均质量: 319.83238
• 单一同位素质量: 319.15637341
• SMILES: c1(c(c(n[nH]1)CC)C)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C16H22ClN5/c1-3-14-12(2)15(20-19-14)11-21-6-8-22(9-7-21)16-5-4-13(17)10-18-16/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: VSEJMPUYIYGMME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.842851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9590403
• LogD (pH = 7.4): 3.1210518
• Log P: 3.2032247
• 摩尔折射率: 91.9352 cm^3
• 极化性: 34.213444 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.17
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3