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

• ChemBase编号: 362166
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: n1(nc(c(c1C)CN(CC(CO)C)Cc1ccccc1)C)C(C)(C)C
• Canonical SMILES: OCC(CN(Cc1c(C)nn(c1C)C(C)(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C21H33N3O/c1-16(15-25)12-23(13-19-10-8-7-9-11-19)14-20-17(2)22-24(18(20)3)21(4,5)6/h7-11,16,25H,12-15H2,1-6H3
• InChIKey: AANKCKJDKPVPHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4416359
• LogD (pH = 7.4): 2.196337
• Log P: 3.3010483
• 摩尔折射率: 117.2376 cm^3
• 极化性: 40.75037 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.85
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8