3-[4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase编号: 760974
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(cn(nc1)CCC(=O)O)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C15H20N4O2/c1-12-7-16-5-3-14(12)11-18(2)9-13-8-17-19(10-13)6-4-15(20)21/h3,5,7-8,10H,4,6,9,11H2,1-2H3,(H,20,21)
• InChIKey: FFHKPUXACOXJEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC传统名: 3-[4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)pyrazol-1-yl]propanoic acid
• 别名: 3-[4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5824373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6129873
• LogD (pH = 7.4): -1.7766719
• Log P: -1.6075554
• 摩尔折射率: 91.785 cm^3
• 极化性: 30.684038 Å^3
• 极化表面积: 71.25 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: 0.57
• LOG S: -2.56
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7