N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 697866
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(c2c(cn1)C(NC(=O)c1coc(=O)cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=c1ccc(co1)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H21N3O3/c1-13-5-3-7-18(14(13)2)24-19-8-4-6-17(16(19)11-22-24)23-21(26)15-9-10-20(25)27-12-15/h3,5,7,9-12,17H,4,6,8H2,1-2H3,(H,23,26)
• InChIKey: LAUDEUSBMIHMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxopyran-3-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-2H-pyran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.041839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.18775
• LogD (pH = 7.4): 3.1878297
• Log P: 3.1878307
• 摩尔折射率: 104.0836 cm^3
• 极化性: 39.2978 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.3
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 3