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

• ChemBase编号: 762512
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCCc1nc(on1)C1CC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCCc1noc(n1)C1CC1)c1ccccc1
• InChI: InChI=1S/C19H22N6O3/c1-2-24-17(13-6-4-3-5-7-13)22-25(19(24)27)12-16(26)20-11-10-15-21-18(28-23-15)14-8-9-14/h3-7,14H,2,8-12H2,1H3,(H,20,26)
• InChIKey: AGHGVVPYOHNOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-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-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)acetamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-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: 14.697261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7859905
• LogD (pH = 7.4): 2.7859905
• Log P: 2.7859905
• 摩尔折射率: 102.4603 cm^3
• 极化性: 38.097534 Å^3
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.43
• 极化表面积: 107.84 Å^2
• 可自由旋转的化学键: 8