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

• ChemBase编号: 841813
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1coc(=O)cc1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccc(=O)oc1
• InChI: InChI=1S/C22H23N3O3/c1-14-4-7-16(8-5-14)25-19-11-22(2,3)10-18(17(19)12-23-25)24-21(27)15-6-9-20(26)28-13-15/h4-9,12-13,18H,10-11H2,1-3H3,(H,24,27)
• InChIKey: FXZIFEKXBUFEQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2613993
• LogD (pH = 7.4): 3.2614746
• Log P: 3.2614756
• 摩尔折射率: 108.0661 cm^3
• 极化性: 41.21473 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: 3.85
• LOG S: -5.87
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 3