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

• ChemBase编号: 778532
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(nn(c1)C)C)CN(Cc1ccc(OC(C(=O)O)C)cc1)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1ccc(cc1)OC(C(=O)O)C
• InChI: InChI=1S/C17H23N3O3/c1-12-15(11-20(4)18-12)10-19(3)9-14-5-7-16(8-6-14)23-13(2)17(21)22/h5-8,11,13H,9-10H2,1-4H3,(H,21,22)
• InChIKey: NAQSBAMRFIURMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2662897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6412359
• LogD (pH = 7.4): -0.74580866
• Log P: -0.6432845
• 摩尔折射率: 99.7499 cm^3
• 极化性: 34.01502 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: 1.73
• LOG S: -5.06
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7