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

• ChemBase编号: 649859
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(Cc1c(C)nn(c1Cl)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C17H24ClN3O2/c1-4-23-15-7-5-6-14(10-15)11-21(8-9-22)12-16-13(2)19-20(3)17(16)18/h5-7,10,22H,4,8-9,11-12H2,1-3H3
• InChIKey: CVYRTDOEESFPEW-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][(3-ethoxyphenyl)methyl]amino}ethan-1-ol
• IUPAC传统名: 2-{[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(3-ethoxyphenyl)methyl]amino}ethanol
• 别名: 2-[[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](3-ethoxybenzyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8996926
• LogD (pH = 7.4): 1.963269
• Log P: 2.0264359
• 摩尔折射率: 105.0182 cm^3
• 极化性: 36.028294 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.12
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8