2-[4-chloro-2-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]acetic acid

• ChemBase编号: 829416
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: c1(c(nn(c1)C)C)CN(Cc1c(OCC(=O)O)ccc(c1)Cl)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C16H20ClN3O3/c1-11-13(9-20(3)18-11)8-19(2)7-12-6-14(17)4-5-15(12)23-10-16(21)22/h4-6,9H,7-8,10H2,1-3H3,(H,21,22)
• InChIKey: ROKCGJXPEVKKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-2-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]acetic acid
• IUPAC传统名: 4-chloro-2-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)phenoxyacetic acid
• 别名: (4-chloro-2-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1456993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.592489
• LogD (pH = 7.4): -0.9683908
• Log P: -0.5889156
• 摩尔折射率: 100.0608 cm^3
• 极化性: 34.073048 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.5
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7