N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 599971
• 分子式: C12H17N5OS2
• 平均质量: 311.42628
• 单一同位素质量: 311.08745219
• SMILES: s1c(nnc1C)SCCNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C12H17N5OS2/c1-3-10(17-7-4-5-14-17)11(18)13-6-8-19-12-16-15-9(2)20-12/h4-5,7,10H,3,6,8H2,1-2H3,(H,13,18)
• InChIKey: WFZNOLSDFOQSMN-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}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.323008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1396157
• LogD (pH = 7.4): 1.1397213
• Log P: 1.1397227
• 摩尔折射率: 93.0791 cm^3
• 极化性: 30.811054 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.67
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7