2-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 620913
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: N1(C(CN(Cc2[nH]nc(c2)C)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H27N5O/c1-14-4-3-5-16(19-14)12-23-8-7-22(13-18(23)6-9-24)11-17-10-15(2)20-21-17/h3-5,10,18,24H,6-9,11-13H2,1-2H3,(H,20,21)
• InChIKey: SJPSCKPHFBZVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-methyl-2H-pyrazol-3-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

Provided by Chembridge

• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.13

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.58849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4045953
• LogD (pH = 7.4): 0.076035194
• Log P: 0.266585
• 摩尔折射率: 96.1601 cm^3
• 极化性: 37.028915 Å^3
• 极化表面积: 68.28 Å^2