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

• ChemBase编号: 378424
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCC1(CC1)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CCC1(C)CC1
• InChI: InChI=1S/C22H29N3O/c1-21(2)13-18(24-20(26)9-10-22(3)11-12-22)17-15-23-25(19(17)14-21)16-7-5-4-6-8-16/h4-8,15,18H,9-14H2,1-3H3,(H,24,26)
• InChIKey: PZVLZBGCQMXMOR-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-(1-methylcyclopropyl)propanamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(1-methylcyclopropyl)propanamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(1-methylcyclopropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.644694
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0565696
• LogD (pH = 7.4): 4.0566444
• Log P: 4.056646
• 摩尔折射率: 104.6243 cm^3
• 极化性: 41.030437 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.81
• LOG S: -6.32
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5