2-chloro-4-[({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]phenol

• ChemBase编号: 466798
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: n1(ncc(c1)CN(Cc1cc(c(cc1)O)Cl)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C19H20ClN3O2/c1-22(11-14-6-7-19(24)18(20)8-14)12-15-10-21-23(13-15)16-4-3-5-17(9-16)25-2/h3-10,13,24H,11-12H2,1-2H3
• InChIKey: SGCLNUVVFPHTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]phenol
• IUPAC传统名: 2-chloro-4-[({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]phenol
• 别名: 2-chloro-4-{[{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.091956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8407881
• LogD (pH = 7.4): 3.3781009
• Log P: 3.4026697
• 摩尔折射率: 100.8239 cm^3
• 极化性: 39.047028 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -2.94
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6