N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 553477
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H27N5O2/c1-22(2,3)14-7-9-15(10-8-14)27-19-6-4-5-17(16(19)13-23-27)24-21(29)18-11-12-20(28)26-25-18/h7-10,13,17H,4-6,11-12H2,1-3H3,(H,24,29)(H,26,28)
• InChIKey: NFIQNGYHVQYLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.621189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0621815
• LogD (pH = 7.4): 3.0622385
• Log P: 3.0622625
• 摩尔折射率: 111.7347 cm^3
• 极化性: 42.86819 Å^3
• 极化表面积: 88.38 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: 2
• Log P: 3.94
• LOG S: -6.79
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4