2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 859683
• 分子式: C12H17N7OS2
• 平均质量: 339.43968
• 单一同位素质量: 339.0936002
• SMILES: n1c([nH]nc1C)C1CN(C(=O)CSc2sc(nn2)N)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C12H17N7OS2/c1-7-14-10(16-15-7)8-3-2-4-19(5-8)9(20)6-21-12-18-17-11(13)22-12/h8H,2-6H2,1H3,(H2,13,17)(H,14,15,16)
• InChIKey: OHYVKGGSVOJHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: 5-({2-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• LogD (pH = 7.4): 0.35350853
• Log P: 0.3623168
• 摩尔折射率: 89.2117 cm^3
• 极化性: 32.25242 Å^3
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.075903
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36209962

Provided by Chembridge

• Log P: 0.37
• LOG S: -1.99
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2