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

• ChemBase编号: 323632
• 分子式: C13H21N9OS
• 平均质量: 351.43054
• 单一同位素质量: 351.15897734
• SMILES: n1(c(nnn1)N)CC(=O)N1CCC(Cc2n(c(nn2)SC)C)CC1
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C13H21N9OS/c1-20-10(15-17-13(20)24-2)7-9-3-5-21(6-4-9)11(23)8-22-12(14)16-18-19-22/h9H,3-8H2,1-2H3,(H2,14,16,19)
• InChIKey: ADSWBMOJWUWAJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.289204
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6353303
• LogD (pH = 7.4): -0.6349859
• Log P: -0.6349815
• 摩尔折射率: 106.5204 cm^3
• 极化性: 33.995384 Å^3
• 极化表面积: 120.64 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: 6
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.13
• 极化表面积: 120.64 Å^2
• 可自由旋转的化学键: 5