N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 685147
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: c1(n[nH]c2c1CCC2)C(=O)Nc1c(n2nnnc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1n[nH]c2c1CCC2)n1cnnn1
• InChI: InChI=1S/C15H15N7O2/c1-24-9-5-6-13(22-8-16-20-21-22)12(7-9)17-15(23)14-10-3-2-4-11(10)18-19-14/h5-8H,2-4H2,1H3,(H,17,23)(H,18,19)
• InChIKey: BOZVRKBSYPFRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[5-methoxy-2-(1H-tetrazol-1-yl)phenyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.65529
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4066948
• LogD (pH = 7.4): 1.4066741
• Log P: 1.4066973
• 摩尔折射率: 91.2177 cm^3
• 极化性: 32.302197 Å^3
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.87
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 4