N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 490644
• 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)CCn1c(=O)[nH]c2c1cccc2)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N5O2/c1-25(2)14-20(18-16-26-30(22(18)15-25)17-8-4-3-5-9-17)27-23(31)12-13-29-21-11-7-6-10-19(21)28-24(29)32/h3-11,16,20H,12-15H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: QWYQAIVGIGABMD-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-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.911352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4723067
• LogD (pH = 7.4): 3.4723804
• Log P: 3.4723825
• 摩尔折射率: 124.8249 cm^3
• 极化性: 47.40028 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 4.58
• LOG S: -6.74
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 5