2-[(adamantan-1-ylmethyl)({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 551333
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1c[nH]nc1c1ccc(cc1OC)OC
• InChI: InChI=1S/C25H35N3O3/c1-30-21-3-4-22(23(10-21)31-2)24-20(14-26-27-24)15-28(5-6-29)16-25-11-17-7-18(12-25)9-19(8-17)13-25/h3-4,10,14,17-19,29H,5-9,11-13,15-16H2,1-2H3,(H,26,27)
• InChIKey: BAIVAWGNRXKGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]ethanol
• 别名: 2-((1-adamantylmethyl){[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 14.288656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3162032
• LogD (pH = 7.4): 1.6794335
• Log P: 3.6723473
• 摩尔折射率: 122.4555 cm^3
• 极化性: 48.867428 Å^3
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.09
• LOG S: -1.91
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 7