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

• ChemBase编号: 355495
• 分子式: C11H11ClN4O2S2
• 平均质量: 330.81364
• 单一同位素质量: 330.00119529
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C11H11ClN4O2S2/c1-6-15-16-11(20-6)19-3-2-13-9(17)7-4-8(12)10(18)14-5-7/h4-5H,2-3H2,1H3,(H,13,17)(H,14,18)
• InChIKey: VFFMNMLPQYYSTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28197595
• LogD (pH = 7.4): 0.27657622
• Log P: 0.28204829
• 摩尔折射率: 81.851 cm^3
• 极化性: 30.050734 Å^3
• 极化表面积: 83.98 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: -0.09
• LOG S: -2.85
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5