2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 698582
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C24H31N5O/c1-19-7-6-10-22(25-19)17-29-13-12-28(18-23(29)11-14-30)16-21-15-27(2)26-24(21)20-8-4-3-5-9-20/h3-10,15,23,30H,11-14,16-18H2,1-2H3
• InChIKey: TVEYMTZEQDSSHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15329558
• LogD (pH = 7.4): 1.6615012
• Log P: 2.3719654
• 摩尔折射率: 131.6713 cm^3
• 极化性: 48.021317 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.28
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7