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

• ChemBase编号: 864082
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCc1ccncc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CCc1ccncc1
• InChI: InChI=1S/C23H26N4O/c1-23(2)14-20(26-22(28)9-8-17-10-12-24-13-11-17)19-16-25-27(21(19)15-23)18-6-4-3-5-7-18/h3-7,10-13,16,20H,8-9,14-15H2,1-2H3,(H,26,28)
• InChIKey: BGWXCNCXTKKRBL-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-(pyridin-4-yl)propanamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(pyridin-4-yl)propanamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.320554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2882266
• LogD (pH = 7.4): 3.4031262
• Log P: 3.4048681
• 摩尔折射率: 110.7399 cm^3
• 极化性: 43.086132 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.04
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5