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

• ChemBase编号: 635203
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1cocc1)(C)C
• Canonical SMILES: O=C(c1cocc1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-20(2)10-17(22-19(24)14-8-9-25-13-14)16-12-21-23(18(16)11-20)15-6-4-3-5-7-15/h3-9,12-13,17H,10-11H2,1-2H3,(H,22,24)
• InChIKey: LTHKNFTVTRNKJO-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)furan-3-carboxamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)furan-3-carboxamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.029364
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3379762
• LogD (pH = 7.4): 3.338051
• Log P: 3.338052
• 摩尔折射率: 96.7578 cm^3
• 极化性: 36.93489 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: 3.84
• LOG S: -5.48
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3