N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 466765
• 分子式: C10H13N5O2S2
• 平均质量: 299.37252
• 单一同位素质量: 299.05106668
• SMILES: s1c(nnc1C)SCCNC(=O)C1=NNC(=O)CC1
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C10H13N5O2S2/c1-6-12-15-10(19-6)18-5-4-11-9(17)7-2-3-8(16)14-13-7/h2-5H2,1H3,(H,11,17)(H,14,16)
• InChIKey: BJQXHPRIOMWZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.641082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29336134
• LogD (pH = 7.4): -0.2933807
• Log P: -0.2933586
• 摩尔折射率: 74.1775 cm^3
• 极化性: 27.567371 Å^3
• 极化表面积: 96.34 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: 5
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.02
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 5