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

• ChemBase编号: 760079
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(ncc(c1)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H31N5O/c1-16(2)25-13-18(11-21-25)12-23-8-9-24(20(15-23)7-10-26)14-19-6-4-5-17(3)22-19/h4-6,11,13,16,20,26H,7-10,12,14-15H2,1-3H3
• InChIKey: SVSBQPOQJZTBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-isopropylpyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(1-isopropyl-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): -0.7558866
• LogD (pH = 7.4): 0.84287506
• Log P: 1.1122727
• 摩尔折射率: 116.0745 cm^3
• 极化性: 40.71274 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: 1.73
• LOG S: -2.04
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6