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

• ChemBase编号: 437369
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H27N5O/c1-15-6-5-9-21-19(15)24-10-12-25(13-11-24)20(26)17-14-22-23-18(17)16-7-3-2-4-8-16/h5-6,9,14,16H,2-4,7-8,10-13H2,1H3,(H,22,23)
• InChIKey: GJKDDIQGAHGHCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.1882305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2894814
• LogD (pH = 7.4): 3.3336022
• Log P: 3.448741
• 摩尔折射率: 104.1573 cm^3
• 极化性: 38.455997 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: 2.22
• LOG S: -3.67
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3