4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 723603
• 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(CCc1cn(nc1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1c[nH]nc1C(=O)O)CCc1cnn(c1)C
• InChI: InChI=1S/C12H17N5O2/c1-16(4-3-9-5-14-17(2)7-9)8-10-6-13-15-11(10)12(18)19/h5-7H,3-4,8H2,1-2H3,(H,13,15)(H,18,19)
• InChIKey: DBLOAHGBBUSUMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9031007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0278423
• LogD (pH = 7.4): -2.0570133
• Log P: -2.028084
• 摩尔折射率: 83.4433 cm^3
• 极化性: 26.500921 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.1
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6