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

• ChemBase编号: 418836
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1n(cc(c1)CCN(Cc1c(OC(C(=O)O)C)cccc1)C)C
• Canonical SMILES: CN(Cc1ccccc1OC(C(=O)O)C)CCc1cnn(c1)C
• InChI: InChI=1S/C17H23N3O3/c1-13(17(21)22)23-16-7-5-4-6-15(16)12-19(2)9-8-14-10-18-20(3)11-14/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,21,22)
• InChIKey: KFZPFUDRLRVYSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5890188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4878574
• LogD (pH = 7.4): -0.5125386
• Log P: -0.48568687
• 摩尔折射率: 99.9134 cm^3
• 极化性: 34.020668 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.87
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8