4-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 698996
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(c(n[nH]c1)C(=O)O)CN(C(c1cnccc1)C)C
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C13H16N4O2/c1-9(10-4-3-5-14-6-10)17(2)8-11-7-15-16-12(11)13(18)19/h3-7,9H,8H2,1-2H3,(H,15,16)(H,18,19)
• InChIKey: NWHQAKRRCYBNLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[methyl(1-pyridin-3-ylethyl)amino]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6220796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5411483
• LogD (pH = 7.4): -1.6863053
• Log P: -1.5436703
• 摩尔折射率: 72.0468 cm^3
• 极化性: 27.07299 Å^3
• 极化表面积: 82.11 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: 0.28
• LOG S: -0.04
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5