5-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 364040
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(C(=O)N2CCN(c3cc(=O)n(nc3)C)CC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C16H21N5O2S/c1-4-13-18-11(2)15(24-13)16(23)21-7-5-20(6-8-21)12-9-14(22)19(3)17-10-12/h9-10H,4-8H2,1-3H3
• InChIKey: GBLMWNPEIADUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-{4-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2766475
• LogD (pH = 7.4): 0.27671683
• Log P: 0.27671772
• 摩尔折射率: 94.1952 cm^3
• 极化性: 34.35097 Å^3
• 极化表面积: 69.11 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: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.93
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3