4-{4,6-dimethyl-11-oxo-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-13-yl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 821577
• 分子式: C15H14N6O3
• 平均质量: 326.31006
• 单一同位素质量: 326.11273834
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1c(n[nH]c1)C(=O)O
• Canonical SMILES: O=C1Nc2nn3c(c2C(C1)c1c[nH]nc1C(=O)O)nc(cc3C)C
• InChI: InChI=1S/C15H14N6O3/c1-6-3-7(2)21-14(17-6)11-8(4-10(22)18-13(11)20-21)9-5-16-19-12(9)15(23)24/h3,5,8H,4H2,1-2H3,(H,16,19)(H,23,24)(H,18,20,22)
• InChIKey: BMOGEYSSIYURHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4,6-dimethyl-11-oxo-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-13-yl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{4,6-dimethyl-11-oxo-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-13-yl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-(2,4-dimethyl-8-oxo-7,8,9,10-tetrahydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-10-yl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1480815
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4374405
• LogD (pH = 7.4): -2.5642946
• Log P: 0.890175
• 摩尔折射率: 97.1714 cm^3
• 极化性: 30.785995 Å^3
• 极化表面积: 125.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.38
• LOG S: -1.91
• 极化表面积: 125.27 Å^2
• 可自由旋转的化学键: 2