2-(3-cyclopentyl-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 671275
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(n(nc1C1CCCC1)CCO)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: OCCn1nc(nc1CN1CCN(CC1)c1ncccn1)C1CCCC1
• InChI: InChI=1S/C18H27N7O/c26-13-12-25-16(21-17(22-25)15-4-1-2-5-15)14-23-8-10-24(11-9-23)18-19-6-3-7-20-18/h3,6-7,15,26H,1-2,4-5,8-14H2
• InChIKey: WRZCZHJKTJGOKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopentyl-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-cyclopentyl-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,2,4-triazol-1-yl)ethanol
• 别名: 2-{3-cyclopentyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.385357
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4259865
• LogD (pH = 7.4): 1.6211388
• Log P: 1.6242907
• 摩尔折射率: 112.682 cm^3
• 极化性: 37.84453 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6
• 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: -2.28
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6