N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 755800
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1n[nH]c(=O)cc1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C21H23N5O2/c1-13-4-6-14(7-5-13)26-18-11-21(2,3)10-17(15(18)12-22-26)23-20(28)16-8-9-19(27)25-24-16/h4-9,12,17H,10-11H2,1-3H3,(H,23,28)(H,25,27)
• InChIKey: JASAHDUACBZIQZ-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]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.69703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7429955
• LogD (pH = 7.4): 2.7411587
• Log P: 2.7430959
• 摩尔折射率: 108.2037 cm^3
• 极化性: 40.78731 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -6.7
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3