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

• ChemBase编号: 839462
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: c1(c(c[nH]n1)CN(Cc1n[nH]c(c1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1c[nH]nc1C(=O)O)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C11H15N5O2/c1-7-3-9(14-13-7)6-16(2)5-8-4-12-15-10(8)11(17)18/h3-4H,5-6H2,1-2H3,(H,12,15)(H,13,14)(H,17,18)
• InChIKey: PUSPKFCQPMSNCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8991795
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0986068
• LogD (pH = 7.4): -2.7265732
• Log P: -2.073832
• 摩尔折射率: 68.0998 cm^3
• 极化性: 24.745176 Å^3
• 极化表面积: 97.9 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: 3
• Log P: -0.02
• LOG S: -2.31
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5