N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 569106
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCn1c(ncc1)CC)(C)C
• Canonical SMILES: CCc1nccn1CCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C23H29N5O/c1-4-21-24-11-13-27(21)12-10-22(29)26-19-14-23(2,3)15-20-18(19)16-25-28(20)17-8-6-5-7-9-17/h5-9,11,13,16,19H,4,10,12,14-15H2,1-3H3,(H,26,29)
• InChIKey: OZVCSKUKXXOFQM-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-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(2-ethylimidazol-1-yl)propanamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.437045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1899953
• LogD (pH = 7.4): 2.987085
• Log P: 3.1840262
• 摩尔折射率: 114.6913 cm^3
• 极化性: 44.393074 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.28
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5