4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 534674
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(c(c[nH]n1)CN(Cc1n[nH]c2c1CCC2)C)C(=O)O
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C13H17N5O2/c1-18(6-8-5-14-17-12(8)13(19)20)7-11-9-3-2-4-10(9)15-16-11/h5H,2-4,6-7H2,1H3,(H,14,17)(H,15,16)(H,19,20)
• InChIKey: ZDYXDEJOXMDZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.902762
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5347406
• LogD (pH = 7.4): -2.1330442
• Log P: -1.514054
• 摩尔折射率: 75.8628 cm^3
• 极化性: 27.615694 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: 0.64
• LOG S: -1.75
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5