N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 833426
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1=C(C(=O)Nc2c(c(C(=O)NC(C)(C)C)ccc2)C)CCC(=O)N1
• Canonical SMILES: O=C(C1=NNC(=O)CC1)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C17H22N4O3/c1-10-11(15(23)19-17(2,3)4)6-5-7-12(10)18-16(24)13-8-9-14(22)21-20-13/h5-7H,8-9H2,1-4H3,(H,18,24)(H,19,23)(H,21,22)
• InChIKey: IMMVPAZZZZOWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.601631
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6132933
• LogD (pH = 7.4): 1.6132696
• Log P: 1.6132939
• 摩尔折射率: 92.2615 cm^3
• 极化性: 33.942627 Å^3
• 极化表面积: 99.66 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: 4
• 质子供体: 3
• Log P: 1.28
• LOG S: -2.7
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 4