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

• ChemBase编号: 575540
• 分子式: C21H21ClFN5O2
• 平均质量: 429.8751432
• 单一同位素质量: 429.13678084
• SMILES: c12c(C(NC(=O)Cn3nc(ccc3=O)Cl)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C21H21ClFN5O2/c1-21(2)9-16(25-19(29)12-27-20(30)7-6-18(22)26-27)15-11-24-28(17(15)10-21)14-5-3-4-13(23)8-14/h3-8,11,16H,9-10,12H2,1-2H3,(H,25,29)
• InChIKey: ORDDATHHRZLLTM-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-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: 2-(3-chloro-6-oxo-1(6H)-pyridazinyl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.506264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5502367
• LogD (pH = 7.4): 2.5503085
• Log P: 2.5503123
• 摩尔折射率: 112.8727 cm^3
• 极化性: 42.43998 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: 1.85
• LOG S: -6.74
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4