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

• ChemBase编号: 335259
• 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)NCCCc1sc(nn1)N)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccccc1)C)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H19N7O2S/c1-11-21-22(16(25)23(11)12-6-3-2-4-7-12)10-13(24)18-9-5-8-14-19-20-15(17)26-14/h2-4,6-7H,5,8-10H2,1H3,(H2,17,20)(H,18,24)
• InChIKey: HWCHSHYSRXNKKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3938486
• LogD (pH = 7.4): 0.39385244
• Log P: 0.39385256
• 摩尔折射率: 98.439 cm^3
• 极化性: 36.34506 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: -1.24
• LOG S: -2.17
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 7