5-{4-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 862574
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Cc2nc(sc2C)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Cc1nc(sc1C)C
• InChI: InChI=1S/C16H21N5O2S/c1-11-14(18-12(2)24-11)9-16(23)21-6-4-20(5-7-21)13-8-15(22)19(3)17-10-13/h8,10H,4-7,9H2,1-3H3
• InChIKey: KJWZABZRFKGIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-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): 0.31909758
• LogD (pH = 7.4): 0.32418355
• Log P: 0.3242488
• 摩尔折射率: 93.9284 cm^3
• 极化性: 34.5414 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: 0.82
• LOG S: -2.44
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3