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

• ChemBase编号: 400317
• 分子式: C24H25N7O
• 平均质量: 427.5016
• 单一同位素质量: 427.21205846
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1ccc(Cn2nnnc2)cc1)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C24H25N7O/c1-24(2)12-21(20-14-26-31(22(20)13-24)19-6-4-3-5-7-19)27-23(32)18-10-8-17(9-11-18)15-30-16-25-28-29-30/h3-11,14,16,21H,12-13,15H2,1-2H3,(H,27,32)
• InChIKey: CUIFLNZHGRTZCM-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)-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.921466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3016694
• LogD (pH = 7.4): 3.3017447
• Log P: 3.3017457
• 摩尔折射率: 136.3336 cm^3
• 极化性: 46.483845 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.59
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5