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

• ChemBase编号: 563184
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(cn(nc1)C)CN(Cc1c(OCC(=O)O)cccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccccc1OCC(=O)O)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H25N3O3/c1-14(2)9-21(11-15-8-19-20(3)10-15)12-16-6-4-5-7-17(16)24-13-18(22)23/h4-8,10,14H,9,11-13H2,1-3H3,(H,22,23)
• InChIKey: BYDFWUQEPLXQRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2280788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09897127
• LogD (pH = 7.4): -0.16097139
• Log P: -0.099604025
• 摩尔折射率: 104.4087 cm^3
• 极化性: 35.933388 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.84
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 9