2-[2-methoxy-6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propanoic acid

• ChemBase编号: 516805
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(cn(nc1)C)CN(Cc1c(OC(C(=O)O)C)c(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1OC(C(=O)O)C)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H23N3O4/c1-12(17(21)22)24-16-14(6-5-7-15(16)23-4)11-19(2)9-13-8-18-20(3)10-13/h5-8,10,12H,9,11H2,1-4H3,(H,21,22)
• InChIKey: VIBWZWSGHPZGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propanoic acid
• IUPAC传统名: 2-[2-methoxy-6-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propanoic acid
• 别名: 2-[2-methoxy-6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2101107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9111703
• LogD (pH = 7.4): -1.2900094
• Log P: -0.9080402
• 摩尔折射率: 101.6216 cm^3
• 极化性: 34.79174 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.63
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 8