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

• ChemBase编号: 373554
• 分子式: C17H24ClN3O
• 平均质量: 321.84496
• 单一同位素质量: 321.16079008
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(Cc1c(C)nn(c1Cl)C)Cc1ccccc1)C
• InChI: InChI=1S/C17H24ClN3O/c1-13(12-22)9-21(10-15-7-5-4-6-8-15)11-16-14(2)19-20(3)17(16)18/h4-8,13,22H,9-12H2,1-3H3
• InChIKey: KMYPTBHSQRRBQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.24
• 极化表面积: 41.29 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.440261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47238103
• LogD (pH = 7.4): 2.0659635
• Log P: 2.3665826
• 摩尔折射率: 103.0882 cm^3
• 极化性: 35.34394 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7