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

• ChemBase编号: 636447
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1([nH]nc(c1)CN(CC(CO)C)Cc1ccccc1)C(C)(C)C
• Canonical SMILES: OCC(CN(Cc1n[nH]c(c1)C(C)(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C19H29N3O/c1-15(14-23)11-22(12-16-8-6-5-7-9-16)13-17-10-18(21-20-17)19(2,3)4/h5-10,15,23H,11-14H2,1-4H3,(H,20,21)
• InChIKey: TWHSAVWSBMFRDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.332264
• LogD (pH = 7.4): 2.9759693
• Log P: 3.3390102
• 摩尔折射率: 96.496 cm^3
• 极化性: 37.224583 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 3.59
• LOG S: -3.56
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8