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

• ChemBase编号: 784554
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCC)(C)C
• Canonical SMILES: CCCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-4-8-18(23)21-16-11-19(2,3)12-17-15(16)13-20-22(17)14-9-6-5-7-10-14/h5-7,9-10,13,16H,4,8,11-12H2,1-3H3,(H,21,23)
• InChIKey: FGINJRNPHHZSLV-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)butanamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)butanamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.627251
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4886608
• LogD (pH = 7.4): 3.4887357
• Log P: 3.4887366
• 摩尔折射率: 92.8018 cm^3
• 极化性: 36.230755 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.26
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2