6-oxo-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 644906
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: n1c(csc1CCNC(=O)C1=NNC(=O)CC1)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N4O2S/c21-14-7-6-12(19-20-14)16(22)17-9-8-15-18-13(10-23-15)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,17,22)(H,20,21)
• InChIKey: VHTPHDFBFUPLIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: 6-oxo-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6805123
• LogD (pH = 7.4): 1.6805264
• Log P: 1.6805488
• 摩尔折射率: 86.4928 cm^3
• 极化性: 34.363014 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.17
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 5