2-[2-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenoxy]propanoic acid

• ChemBase编号: 362952
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1([nH]nc(c1)CN(Cc1c(OC(C(=O)O)C)cccc1)C)C1CC1
• Canonical SMILES: CN(Cc1ccccc1OC(C(=O)O)C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H23N3O3/c1-12(18(22)23)24-17-6-4-3-5-14(17)10-21(2)11-15-9-16(20-19-15)13-7-8-13/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: QJXQRWXUIRLKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenoxy]propanoic acid
• IUPAC传统名: 2-[2-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenoxy]propanoic acid
• 别名: 2-(2-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2920935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.090466306
• LogD (pH = 7.4): -0.74980855
• Log P: -0.06651828
• 摩尔折射率: 91.7633 cm^3
• 极化性: 35.21053 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 2.47
• LOG S: -5.78
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8