6-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyridine-2-carboxylic acid

• ChemBase编号: 824708
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1nc(C(=O)O)ccc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C15H18N4O2/c1-19(8-10-4-2-7-13(16-10)15(20)21)9-14-11-5-3-6-12(11)17-18-14/h2,4,7H,3,5-6,8-9H2,1H3,(H,17,18)(H,20,21)
• InChIKey: VNVJFUGGFJCEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyridine-2-carboxylic acid
• 别名: 6-{[methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3896024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5289332
• LogD (pH = 7.4): -1.5895892
• Log P: -0.43278426
• 摩尔折射率: 79.4963 cm^3
• 极化性: 29.865284 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: 0.75
• LOG S: -1.93
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5