2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]acetamide

• ChemBase编号: 530154
• 分子式: C14H16N6OS2
• 平均质量: 348.44644
• 单一同位素质量: 348.08270116
• SMILES: n1n(c2c(c1CNC(=O)CSc1sc(nn1)N)cc(cc2)C)C
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C14H16N6OS2/c1-8-3-4-11-9(5-8)10(19-20(11)2)6-16-12(21)7-22-14-18-17-13(15)23-14/h3-5H,6-7H2,1-2H3,(H2,15,17)(H,16,21)
• InChIKey: BIWCJEWFBVDZEW-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-[(1,5-dimethyl-1H-indazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1,5-dimethylindazol-3-yl)methyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.121584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.265562
• LogD (pH = 7.4): 1.2655694
• Log P: 1.2655703
• 摩尔折射率: 105.1089 cm^3
• 极化性: 35.63683 Å^3
• 极化表面积: 98.72 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: 0.66
• LOG S: -2.31
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5