N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 794861
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c2c(C(NC(=O)c3c(oc(c3)C)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C23H27N3O2/c1-14-8-6-7-9-20(14)26-21-12-23(4,5)11-19(18(21)13-24-26)25-22(27)17-10-15(2)28-16(17)3/h6-10,13,19H,11-12H2,1-5H3,(H,25,27)
• InChIKey: WOYYRIXCAUNXGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.59102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2505207
• LogD (pH = 7.4): 4.250595
• Log P: 4.250596
• 摩尔折射率: 112.0984 cm^3
• 极化性: 42.231647 Å^3
• 极化表面积: 60.06 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: 4
• 质子供体: 1
• Log P: 5.0
• LOG S: -7.14
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3