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

• ChemBase编号: 525992
• 分子式: C21H22ClN5O2
• 平均质量: 411.88468
• 单一同位素质量: 411.14620265
• SMILES: n1(c2c(cn1)C(NC(=O)Cn1nc(ccc1=O)Cl)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(Cn1nc(Cl)ccc1=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H22ClN5O2/c1-13-8-14(2)10-15(9-13)27-18-5-3-4-17(16(18)11-23-27)24-20(28)12-26-21(29)7-6-19(22)25-26/h6-11,17H,3-5,12H2,1-2H3,(H,24,28)
• InChIKey: GMXWHUFUNZPQEL-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-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-(3-chloro-6-oxo-1(6H)-pyridazinyl)-N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.167738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8473063
• LogD (pH = 7.4): 2.8473854
• Log P: 2.847387
• 摩尔折射率: 113.715 cm^3
• 极化性: 42.574394 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: 1.46
• LOG S: -6.7
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4