N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(quinazolin-4-yloxy)acetamide

• ChemBase编号: 569921
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)COc1c2c(ncn1)cccc2)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)COc1ncnc2c1cccc2
• InChI: InChI=1S/C25H25N5O2/c1-25(2)12-21(19-14-28-30(22(19)13-25)17-8-4-3-5-9-17)29-23(31)15-32-24-18-10-6-7-11-20(18)26-16-27-24/h3-11,14,16,21H,12-13,15H2,1-2H3,(H,29,31)
• InChIKey: YGVQGUXSCFPMOW-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)-2-(quinazolin-4-yloxy)acetamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(quinazolin-4-yloxy)acetamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(4-quinazolinyloxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.214106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9063647
• LogD (pH = 7.4): 3.9068038
• Log P: 3.90681
• 摩尔折射率: 122.592 cm^3
• 极化性: 48.54882 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 4.5
• LOG S: -6.63
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5