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

• ChemBase编号: 346115
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1n[nH]c(=O)cc1)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H20FN5O2/c1-20(2)9-16(23-19(28)15-6-7-18(27)25-24-15)14-11-22-26(17(14)10-20)13-5-3-4-12(21)8-13/h3-8,11,16H,9-10H2,1-2H3,(H,23,28)(H,25,27)
• InChIKey: XFJURLLPWVLZEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-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: 9.69651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.372276
• LogD (pH = 7.4): 2.370437
• Log P: 2.3723764
• 摩尔折射率: 103.3789 cm^3
• 极化性: 38.717144 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: 2.54
• LOG S: -6.5
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3