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

• ChemBase编号: 493428
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(ncc(c1)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H29N5O/c1-19-6-5-7-21(25-19)17-27-12-11-26(18-23(27)10-13-29)15-20-14-24-28(16-20)22-8-3-2-4-9-22/h2-9,14,16,23,29H,10-13,15,17-18H2,1H3
• InChIKey: RLYFFBXUGMCBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-[(6-methyl-2-pyridinyl)methyl]-4-[(1-phenyl-1H-pyrazol-4-yl)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): 0.049614556
• LogD (pH = 7.4): 1.6893185
• Log P: 1.9968482
• 摩尔折射率: 116.3654 cm^3
• 极化性: 45.561558 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: 2.83
• LOG S: -2.89
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7