1-cyclohexyl-4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine

• ChemBase编号: 493683
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H30N4O3/c1-28-19-8-5-9-20(15-19)29-16-17-14-21(24-23-17)22(27)26-12-10-25(11-13-26)18-6-3-2-4-7-18/h5,8-9,14-15,18H,2-4,6-7,10-13,16H2,1H3,(H,23,24)
• InChIKey: HPMRCSBLTKYZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine
• IUPAC传统名: 1-cyclohexyl-4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine
• 别名: 1-cyclohexyl-4-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.083995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60983527
• LogD (pH = 7.4): 2.3507504
• Log P: 2.9367943
• 摩尔折射率: 112.726 cm^3
• 极化性: 43.09621 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.01
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5