2-{[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(3-ethoxyphenyl)methyl]amino}ethan-1-ol

• ChemBase编号: 620447
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: n1(nc(c(c1C)CN(Cc1cc(OCC)ccc1)CCO)C)C(C)(C)C
• Canonical SMILES: OCCN(Cc1c(C)nn(c1C)C(C)(C)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C21H33N3O2/c1-7-26-19-10-8-9-18(13-19)14-23(11-12-25)15-20-16(2)22-24(17(20)3)21(4,5)6/h8-10,13,25H,7,11-12,14-15H2,1-6H3
• InChIKey: QMCYUCNTXVPBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(3-ethoxyphenyl)methyl]amino}ethan-1-ol
• IUPAC传统名: 2-{[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl][(3-ethoxyphenyl)methyl]amino}ethanol
• 别名: 2-[[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](3-ethoxybenzyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80430675
• LogD (pH = 7.4): 2.5022569
• Log P: 2.9609015
• 摩尔折射率: 119.1676 cm^3
• 极化性: 41.407986 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.73
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 9