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

• ChemBase编号: 783744
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(nn(c1C)C)C)C(N(Cc1c(OCC(=O)O)cccc1)C)C
• Canonical SMILES: OC(=O)COc1ccccc1CN(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C18H25N3O3/c1-12-18(14(3)21(5)19-12)13(2)20(4)10-15-8-6-7-9-16(15)24-11-17(22)23/h6-9,13H,10-11H2,1-5H3,(H,22,23)
• InChIKey: OIUBXEGGDFPMEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4525151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5882773
• LogD (pH = 7.4): -0.7380763
• Log P: -0.5914706
• 摩尔折射率: 104.8245 cm^3
• 极化性: 35.775875 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: 2.19
• LOG S: -5.56
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7