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

• ChemBase编号: 848619
• 分子式: C25H23N3O3
• 平均质量: 413.46842
• 单一同位素质量: 413.17394161
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H23N3O3/c1-15-10-11-17(12-16(15)2)28-21-8-5-7-20(19(21)14-26-28)27-25(30)24-13-22(29)18-6-3-4-9-23(18)31-24/h3-4,6,9-14,20H,5,7-8H2,1-2H3,(H,27,30)
• InChIKey: WYGOWEUBUFXTPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3037806
• LogD (pH = 7.4): 4.303859
• Log P: 4.3038616
• 摩尔折射率: 120.5823 cm^3
• 极化性: 45.409897 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: 4.17
• LOG S: -6.97
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 3