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

• ChemBase编号: 661476
• 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)NCCc1nc[nH]c1)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H22N6O2/c1-14-22-24(12-17(25)20-9-7-16-11-19-13-21-16)18(26)23(14)10-8-15-5-3-2-4-6-15/h2-6,11,13H,7-10,12H2,1H3,(H,19,21)(H,20,25)
• InChIKey: UPENOMUDUWRMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-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-(1H-imidazol-4-yl)ethyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
• 别名: N-[2-(1H-imidazol-4-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: 13.0971365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06926746
• LogD (pH = 7.4): 0.6678057
• Log P: 0.71983254
• 摩尔折射率: 96.8747 cm^3
• 极化性: 36.88556 Å^3
• 极化表面积: 93.69 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: 2
• Log P: -1.16
• LOG S: -2.1
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 8