2-[2-({[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)phenoxy]acetic acid

• ChemBase编号: 618555
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1c(OCC(=O)O)cccc1)C)C
• Canonical SMILES: OC(=O)COc1ccccc1CN(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C17H23N3O3/c1-11-17(12(2)19-18-11)13(3)20(4)9-14-7-5-6-8-15(14)23-10-16(21)22/h5-8,13H,9-10H2,1-4H3,(H,18,19)(H,21,22)
• InChIKey: KXMIJNTZPZZGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)phenoxyacetic acid
• 别名: (2-{[[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4707808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7122593
• LogD (pH = 7.4): -0.8574284
• Log P: -0.7151456
• 摩尔折射率: 89.6085 cm^3
• 极化性: 34.01698 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 2.34
• LOG S: -5.58
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7