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

• ChemBase编号: 829396
• 分子式: C12H17N7OS
• 平均质量: 307.37468
• 单一同位素质量: 307.1215292
• SMILES: n1c(n[nH]c1SCC(=O)N1CCC(c2ncc[nH]2)CC1)N
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C12H17N7OS/c13-11-16-12(18-17-11)21-7-9(20)19-5-1-8(2-6-19)10-14-3-4-15-10/h3-4,8H,1-2,5-7H2,(H,14,15)(H3,13,16,17,18)
• InChIKey: GNUCYQGABPWAGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.433606
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9336935
• LogD (pH = 7.4): -0.21069191
• Log P: -0.16540681
• 摩尔折射率: 82.8376 cm^3
• 极化性: 30.314205 Å^3
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.41
• LOG S: -2.4
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 4