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

• ChemBase编号: 784926
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC(n3nnc(c3)C(O)C)CC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C21H28N6O/c1-15-11-16(2)27(23-15)20-6-4-5-18(12-20)13-25-9-7-19(8-10-25)26-14-21(17(3)28)22-24-26/h4-6,11-12,14,17,19,28H,7-10,13H2,1-3H3
• InChIKey: VYIXJTAESIUJLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9195149
• LogD (pH = 7.4): 0.8007408
• Log P: 2.0711455
• 摩尔折射率: 122.2726 cm^3
• 极化性: 42.51539 Å^3
• 极化表面积: 72.0 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: 1.18
• LOG S: -1.97
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5