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

• ChemBase编号: 760794
• 分子式: C25H27N7O
• 平均质量: 441.52818
• 单一同位素质量: 441.22770852
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1ccc(Cn2nnnc2)cc1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C25H27N7O/c1-17-4-10-20(11-5-17)32-23-13-25(2,3)12-22(21(23)14-27-32)28-24(33)19-8-6-18(7-9-19)15-31-16-26-29-30-31/h4-11,14,16,22H,12-13,15H2,1-3H3,(H,28,33)
• InChIKey: LYKGGVPNJTUEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(4-methylphenyl)-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-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.971289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.815091
• LogD (pH = 7.4): 3.815166
• Log P: 3.815167
• 摩尔折射率: 141.3748 cm^3
• 极化性: 48.246166 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: 4.58
• LOG S: -7.16
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5