1-(5-chloropyridin-2-yl)-4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 735623
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: c1(C(=O)N2CCN(c3ncc(cc3)Cl)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H24ClN5O/c20-15-6-7-17(21-12-15)24-8-10-25(11-9-24)19(26)16-13-22-23-18(16)14-4-2-1-3-5-14/h6-7,12-14H,1-5,8-11H2,(H,22,23)
• InChIKey: FBHBGEZIIHJEPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.188209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.507042
• LogD (pH = 7.4): 3.5388708
• Log P: 3.539364
• 摩尔折射率: 103.9209 cm^3
• 极化性: 38.588314 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: 2.74
• LOG S: -4.27
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3