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

• ChemBase编号: 525024
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1c(N2CCN(C(=O)CCc3c(ncs3)C)CC2)cn[nH]c1=O
• Canonical SMILES: O=C(N1CCN(CC1)c1cn[nH]c(=O)c1)CCc1scnc1C
• InChI: InChI=1S/C15H19N5O2S/c1-11-13(23-10-16-11)2-3-15(22)20-6-4-19(5-7-20)12-8-14(21)18-17-9-12/h8-10H,2-7H2,1H3,(H,18,21)
• InChIKey: AHIFHENICXIHCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.379384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34616542
• LogD (pH = 7.4): -0.34623235
• Log P: -0.34582487
• 摩尔折射率: 89.0373 cm^3
• 极化性: 32.788574 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 0.13
• LOG S: -3.05
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4