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

• ChemBase编号: 618376
• 分子式: C13H19N7OS2
• 平均质量: 353.46626
• 单一同位素质量: 353.10925026
• SMILES: s1c(nnc1N)SCC(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)CSc1nnc(s1)N
• InChI: InChI=1S/C13H19N7OS2/c1-19-8-15-16-10(19)6-9-2-4-20(5-3-9)11(21)7-22-13-18-17-12(14)23-13/h8-9H,2-7H2,1H3,(H2,14,17)
• InChIKey: VPQGUILSFXDYJR-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-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethanone
• 别名: 5-[(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)thio]-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.450418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.55167854
• LogD (pH = 7.4): -0.55074716
• Log P: -0.5507352
• 摩尔折射率: 94.5226 cm^3
• 极化性: 34.011524 Å^3
• 极化表面积: 102.82 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: 5
• 质子供体: 1
• Log P: -1.31
• LOG S: -1.97
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 5