4-(dimethylamino)-N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide

• ChemBase编号: 658563
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(c2c(cn1)C(NC(=O)c1ccc(N(C)C)cc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H28N4O/c1-16-12-17(2)14-20(13-16)28-23-7-5-6-22(21(23)15-25-28)26-24(29)18-8-10-19(11-9-18)27(3)4/h8-15,22H,5-7H2,1-4H3,(H,26,29)
• InChIKey: FXNXDWCBKJBION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide
• IUPAC传统名: 4-(dimethylamino)-N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide
• 别名: 4-(dimethylamino)-N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 15.672456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.741407
• LogD (pH = 7.4): 4.7455735
• Log P: 4.745627
• 摩尔折射率: 119.7317 cm^3
• 极化性: 44.751225 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -7.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3