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

• ChemBase编号: 693659
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1(c2c(cn1)C(NC(=O)C1=CC(=O)CC(O1)(C)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C23H27N3O3/c1-14-7-5-9-19(15(14)2)26-20-10-6-8-18(17(20)13-24-26)25-22(28)21-11-16(27)12-23(3,4)29-21/h5,7,9,11,13,18H,6,8,10,12H2,1-4H3,(H,25,28)
• InChIKey: ASUISYYBZOLSAY-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]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.439963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5250483
• LogD (pH = 7.4): 3.5251274
• Log P: 3.5251288
• 摩尔折射率: 114.0629 cm^3
• 极化性: 43.22171 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: 3.41
• LOG S: -5.95
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3