2-(1-benzyl-5-{[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]methyl}-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 612834
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(nc(nn1Cc1ccccc1)CC(=O)N)CN(C1CS(=O)(=O)CC1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CN(C1CCS(=O)(=O)C1)C)Cc1ccccc1
• InChI: InChI=1S/C17H23N5O3S/c1-21(14-7-8-26(24,25)12-14)11-17-19-16(9-15(18)23)20-22(17)10-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H2,18,23)
• InChIKey: QHYGSJNQMAKQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-5-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]methyl}-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(1-benzyl-5-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]methyl}-1,2,4-triazol-3-yl)acetamide
• 别名: 2-(1-benzyl-5-{[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]methyl}-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.649716
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14727692
• LogD (pH = 7.4): -0.104642466
• Log P: -0.10407092
• 摩尔折射率: 109.9595 cm^3
• 极化性: 38.563343 Å^3
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.62
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 7