2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 862009
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cn(nc1C)CCC
• InChI: InChI=1S/C22H34N4O/c1-4-10-26-16-21(19(3)23-26)15-24-11-12-25(22(17-24)9-13-27)14-20-7-5-18(2)6-8-20/h5-8,16,22,27H,4,9-15,17H2,1-3H3
• InChIKey: KJHJAYWULBKDKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-methyl-1-propylpyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methylbenzyl)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18571128
• LogD (pH = 7.4): 1.9598827
• Log P: 2.867842
• 摩尔折射率: 123.9 cm^3
• 极化性: 43.385376 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 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: -2.97
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6