N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 705713
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1cc(N2C(=O)NCC2)ccc1)(C)C
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C25H27N5O2/c1-25(2)14-21(20-16-27-30(22(20)15-25)18-8-4-3-5-9-18)28-23(31)17-7-6-10-19(13-17)29-12-11-26-24(29)32/h3-10,13,16,21H,11-12,14-15H2,1-2H3,(H,26,32)(H,28,31)
• InChIKey: GRBXKLKZQLEYOF-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-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.562259
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0181127
• LogD (pH = 7.4): 3.0181875
• Log P: 3.0181887
• 摩尔折射率: 123.8277 cm^3
• 极化性: 47.19294 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -7.31
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4