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

• ChemBase编号: 347947
• 分子式: C16H22ClN3O
• 平均质量: 307.81838
• 单一同位素质量: 307.14514002
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(Cc1c(C)nn(c1Cl)C)Cc1ccccc1C
• InChI: InChI=1S/C16H22ClN3O/c1-12-6-4-5-7-14(12)10-20(8-9-21)11-15-13(2)18-19(3)16(15)17/h4-7,21H,8-11H2,1-3H3
• InChIKey: MGQCQGZONGNGSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9034218
• LogD (pH = 7.4): 2.2153313
• Log P: 2.3407207
• 摩尔折射率: 98.8476 cm^3
• 极化性: 33.426422 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.9
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6