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

• ChemBase编号: 673118
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C17H20N6O2/c1-14-20-23(15-6-3-2-4-7-15)17(25)22(14)12-16(24)19-8-5-10-21-11-9-18-13-21/h2-4,6-7,9,11,13H,5,8,10,12H2,1H3,(H,19,24)
• InChIKey: ZVFBBOVTVHCVLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.091422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12578057
• LogD (pH = 7.4): 0.33839023
• Log P: 0.4070556
• 摩尔折射率: 92.346 cm^3
• 极化性: 35.030273 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.16
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 7