N-{2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-3-yl}acetamide

• ChemBase编号: 662234
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2c(NC(=O)C)ccs2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1sccc1NC(=O)C
• InChI: InChI=1S/C17H23N5O3S/c1-4-22-15(19-20(3)17(22)25)12-5-8-21(9-6-12)16(24)14-13(7-10-26-14)18-11(2)23/h7,10,12H,4-6,8-9H2,1-3H3,(H,18,23)
• InChIKey: IVSCOPQZRNUHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-3-yl}acetamide
• IUPAC传统名: N-{2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-3-yl}acetamide
• 别名: N-(2-{[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.076068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6125879
• LogD (pH = 7.4): 1.6125793
• Log P: 1.612588
• 摩尔折射率: 100.1285 cm^3
• 极化性: 36.863876 Å^3
• 极化表面积: 85.32 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: 1
• Log P: -0.47
• LOG S: -2.86
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 4