2-methyl-6-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 783910
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C(C=CC1)C(C)C
• Canonical SMILES: CC(C1C=CCN1C(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C13H17N3O2/c1-9(2)11-5-4-8-16(11)13(18)10-6-7-12(17)15(3)14-10/h4-7,9,11H,8H2,1-3H3
• InChIKey: HWPZCYSOXFPKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-2-methylpyridazin-3-one
• 别名: 6-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1865429
• LogD (pH = 7.4): 1.1865431
• Log P: 1.1865431
• 摩尔折射率: 70.5086 cm^3
• 极化性: 25.894238 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.13
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2