5-(dimethylamino)-2-{[4-(propan-2-yl)phenyl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 502102
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1c(=O)n(ncc1N(C)C)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)Cn1ncc(cc1=O)N(C)C)C
• InChI: InChI=1S/C16H21N3O/c1-12(2)14-7-5-13(6-8-14)11-19-16(20)9-15(10-17-19)18(3)4/h5-10,12H,11H2,1-4H3
• InChIKey: OVILONFOXYSAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{[4-(propan-2-yl)phenyl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[(4-isopropylphenyl)methyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-(4-isopropylbenzyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5718074
• LogD (pH = 7.4): 2.5718086
• Log P: 2.5718086
• 摩尔折射率: 83.3552 cm^3
• 极化性: 30.764187 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.49
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4