5-(dimethylamino)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 406065
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c1(sc(nc1CC)C)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: CCc1nc(sc1Cn1ncc(cc1=O)N(C)C)C
• InChI: InChI=1S/C13H18N4OS/c1-5-11-12(19-9(2)15-11)8-17-13(18)6-10(7-14-17)16(3)4/h6-7H,5,8H2,1-4H3
• InChIKey: VCQKQGTWHFEHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0716996
• LogD (pH = 7.4): 1.072986
• Log P: 1.0730025
• 摩尔折射率: 77.816 cm^3
• 极化性: 28.487038 Å^3
• 极化表面积: 48.8 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: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4