5-(dimethylamino)-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 348966
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c1(n(cnn1)C(C)C)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1nncn1C(C)C)C
• InChI: InChI=1S/C12H18N6O/c1-9(2)17-8-13-15-11(17)7-18-12(19)5-10(6-14-18)16(3)4/h5-6,8-9H,7H2,1-4H3
• InChIKey: REUGKBVUTYTUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6820055
• LogD (pH = 7.4): -0.681898
• Log P: -0.6818966
• 摩尔折射率: 75.7265 cm^3
• 极化性: 26.73877 Å^3
• 极化表面积: 66.62 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: 0
• Log P: -0.22
• LOG S: -2.24
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4