2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 502284
• 分子式: C22H24ClN5O2
• 平均质量: 425.91126
• 单一同位素质量: 425.16185271
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)Cn1nc(ccc1=O)Cl)(C)C
• Canonical SMILES: O=C(Cn1nc(Cl)ccc1=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C22H24ClN5O2/c1-14-4-6-15(7-5-14)28-18-11-22(2,3)10-17(16(18)12-24-28)25-20(29)13-27-21(30)9-8-19(23)26-27/h4-9,12,17H,10-11,13H2,1-3H3,(H,25,29)
• InChIKey: XIMHRPWUBIQRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: 2-(3-chloro-6-oxo-1(6H)-pyridazinyl)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.168507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.920956
• LogD (pH = 7.4): 2.9210303
• Log P: 2.9210317
• 摩尔折射率: 117.6975 cm^3
• 极化性: 44.48539 Å^3
• 极化表面积: 79.59 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -6.94
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4