4-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 418178
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(c(c[nH]n1)CN(Cc1c(n(nc1)C)C)C)C(=O)O
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C12H17N5O2/c1-8-9(5-14-17(8)3)6-16(2)7-10-4-13-15-11(10)12(18)19/h4-5H,6-7H2,1-3H3,(H,13,15)(H,18,19)
• InChIKey: FAAASIGHPSZHFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9153833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1083088
• LogD (pH = 7.4): -2.36655
• Log P: -2.1066952
• 摩尔折射率: 83.838 cm^3
• 极化性: 26.497055 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.29
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5