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

• ChemBase编号: 766128
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)C(O)C)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCC(CC1)Cn1nnc(c1)C(O)C
• InChI: InChI=1S/C17H26N6O2/c1-4-23-12(2)15(9-18-23)17(25)21-7-5-14(6-8-21)10-22-11-16(13(3)24)19-20-22/h9,11,13-14,24H,4-8,10H2,1-3H3
• InChIKey: GTVCZORLBZZMFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45577627
• LogD (pH = 7.4): 0.45582065
• Log P: 0.4558214
• 摩尔折射率: 118.1185 cm^3
• 极化性: 35.4629 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.41
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5