N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 786811
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NC(c1sc(nn1)N)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NC(c1nnc(s1)N)C)c1ccccc1
• InChI: InChI=1S/C16H19N7O2S/c1-3-22-13(11-7-5-4-6-8-11)21-23(16(22)25)9-12(24)18-10(2)14-19-20-15(17)26-14/h4-8,10H,3,9H2,1-2H3,(H2,17,20)(H,18,24)
• InChIKey: OTPFHUWATRAPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)acetamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.256478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9899645
• LogD (pH = 7.4): 0.98996145
• Log P: 0.9899668
• 摩尔折射率: 99.12 cm^3
• 极化性: 36.347225 Å^3
• 极化表面积: 116.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.85
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 6