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

• ChemBase编号: 589696
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1sc(nn1)N)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C16H19N7O2S/c1-11-21-23(16(25)22(11)9-12-5-3-2-4-6-12)10-13(24)18-8-7-14-19-20-15(17)26-14/h2-6H,7-10H2,1H3,(H2,17,20)(H,18,24)
• InChIKey: AGFVZVNWZLOPHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060617
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1717022
• LogD (pH = 7.4): 0.1717059
• Log P: 0.17170604
• 摩尔折射率: 98.519 cm^3
• 极化性: 36.358765 Å^3
• 极化表面积: 116.81 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: 5
• 质子供体: 2
• Log P: -1.44
• LOG S: -2.0
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 7