2-(adamantan-1-ylmethyl)-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 628379
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1c(=O)n(ncc1N(C)C)CC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN(c1cnn(c(=O)c1)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C17H25N3O/c1-19(2)15-6-16(21)20(18-10-15)11-17-7-12-3-13(8-17)5-14(4-12)9-17/h6,10,12-14H,3-5,7-9,11H2,1-2H3
• InChIKey: FLVPGPGMLFWVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-ylmethyl)-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(adamantan-1-ylmethyl)-5-(dimethylamino)pyridazin-3-one
• 别名: 2-(1-adamantylmethyl)-5-(dimethylamino)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): 2.0282137
• LogD (pH = 7.4): 2.028216
• Log P: 2.0282161
• 摩尔折射率: 84.7363 cm^3
• 极化性: 31.954647 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.87
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3