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

• ChemBase编号: 340889
• 分子式: C14H13FN6OS2
• 平均质量: 364.4210232
• 单一同位素质量: 364.05762929
• SMILES: s1c(nnc1N)SCC(=O)NCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C14H13FN6OS2/c15-10-3-1-8(2-4-10)12-9(6-18-19-12)5-17-11(22)7-23-14-21-20-13(16)24-14/h1-4,6H,5,7H2,(H2,16,20)(H,17,22)(H,18,19)
• InChIKey: AFBRMUDLLQZPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.693277
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7037771
• LogD (pH = 7.4): 1.7038989
• Log P: 1.7039007
• 摩尔折射率: 94.0268 cm^3
• 极化性: 35.264736 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.49
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6