3-[4-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase编号: 592463
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c1(cn(nc1)CCC(=O)O)CN(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C13H19N5O2/c1-10-5-12(16-15-10)9-17(2)7-11-6-14-18(8-11)4-3-13(19)20/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,16)(H,19,20)
• InChIKey: FRRCWFVEUONURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC传统名: 3-[4-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)pyrazol-1-yl]propanoic acid
• 别名: 3-[4-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7407506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0675209
• LogD (pH = 7.4): -2.833446
• Log P: -2.048279
• 摩尔折射率: 87.2156 cm^3
• 极化性: 28.419052 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 0.16
• LOG S: -4.74
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7