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

• ChemBase编号: 463610
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1c(cc(o1)C)C)(C)C
• Canonical SMILES: Cc1cc(c(o1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1)C
• InChI: InChI=1S/C22H25N3O2/c1-14-10-15(2)27-20(14)21(26)24-18-11-22(3,4)12-19-17(18)13-23-25(19)16-8-6-5-7-9-16/h5-10,13,18H,11-12H2,1-4H3,(H,24,26)
• InChIKey: DISRGWJLALQWOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.912696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9709601
• LogD (pH = 7.4): 3.971035
• Log P: 3.971036
• 摩尔折射率: 106.8262 cm^3
• 极化性: 40.46831 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: 4.5
• LOG S: -7.04
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3