1-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 572713
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1nc(cn1C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)C(O)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)n1nnc(c1)C(O)C)C
• InChI: InChI=1S/C17H28N6O/c1-12(2)8-14-9-15(19-18-14)10-22-6-4-16(5-7-22)23-11-17(13(3)24)20-21-23/h9,11-13,16,24H,4-8,10H2,1-3H3,(H,18,19)
• InChIKey: UAYQCYURNFSYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 1-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]ethanol
• 别名: 1-(1-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.706174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1484978
• LogD (pH = 7.4): 1.304213
• Log P: 1.493723
• 摩尔折射率: 106.1582 cm^3
• 极化性: 36.019062 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -0.97
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6