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

• ChemBase编号: 447156
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1cc2nc[nH]c2cc1)(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-23(2)11-20(27-22(29)15-8-9-18-19(10-15)25-14-24-18)17-13-26-28(21(17)12-23)16-6-4-3-5-7-16/h3-10,13-14,20H,11-12H2,1-2H3,(H,24,25)(H,27,29)
• InChIKey: OFSJROSPBLFMPS-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)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.755802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3868685
• LogD (pH = 7.4): 3.482634
• Log P: 3.4840648
• 摩尔折射率: 113.1549 cm^3
• 极化性: 44.414223 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.66
• LOG S: -6.48
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3