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

• ChemBase编号: 362612
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)C1=NN(C(=O)CC1)C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H29N5O2/c1-23(2,3)15-8-10-16(11-9-15)28-20-7-5-6-18(17(20)14-24-28)25-22(30)19-12-13-21(29)27(4)26-19/h8-11,14,18H,5-7,12-13H2,1-4H3,(H,25,30)
• InChIKey: RJGQNIVIBATXNI-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]-1-methyl-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]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.973091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2858577
• LogD (pH = 7.4): 3.2859366
• Log P: 3.2859385
• 摩尔折射率: 116.6314 cm^3
• 极化性: 44.70889 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: 4.35
• LOG S: -7.25
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 4