N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 511036
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCc1c(n(nc1C)C)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C24H31N5O/c1-16-19(17(2)28(5)27-16)11-12-23(30)26-21-13-24(3,4)14-22-20(21)15-25-29(22)18-9-7-6-8-10-18/h6-10,15,21H,11-14H2,1-5H3,(H,26,30)
• InChIKey: HSQGKPYXOPXVQW-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-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.434664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.378736
• LogD (pH = 7.4): 3.3812995
• Log P: 3.3813322
• 摩尔折射率: 131.5414 cm^3
• 极化性: 46.06545 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -7.27
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5