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

• ChemBase编号: 516059
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCn1cncc1)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCCn1cncc1
• InChI: InChI=1S/C18H22N6O2/c1-15-21-24(13-17(25)20-9-12-22-11-8-19-14-22)18(26)23(15)10-7-16-5-3-2-4-6-16/h2-6,8,11,14H,7,9-10,12-13H2,1H3,(H,20,25)
• InChIKey: NXNIPKZIUAPXKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0200205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17054892
• LogD (pH = 7.4): 0.6348853
• Log P: 0.7022717
• 摩尔折射率: 97.0706 cm^3
• 极化性: 36.886063 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.18
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 8