N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(furan-2-yl)-2-oxoacetamide

• ChemBase编号: 745539
• 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)C(=O)c1occc1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C22H23N3O3/c1-14-6-8-15(9-7-14)25-18-12-22(2,3)11-17(16(18)13-23-25)24-21(27)20(26)19-5-4-10-28-19/h4-10,13,17H,11-12H2,1-3H3,(H,24,27)
• InChIKey: QWLAUEHLFOEJLN-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-(furan-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(furan-2-yl)-2-oxoacetamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-furyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.752954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6310573
• LogD (pH = 7.4): 3.6311154
• Log P: 3.6311333
• 摩尔折射率: 106.618 cm^3
• 极化性: 40.810547 Å^3
• 极化表面积: 77.13 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: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.29
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4