4-ethyl-3-{1-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 497549
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)Cn2c(ncc2)c2ccccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-2-26-19(22-23-20(26)28)16-9-6-11-24(13-16)17(27)14-25-12-10-21-18(25)15-7-4-3-5-8-15/h3-5,7-8,10,12,16H,2,6,9,11,13-14H2,1H3,(H,23,28)
• InChIKey: IAGGNCRCZLVVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[2-(2-phenylimidazol-1-yl)acetyl]piperidin-3-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2-phenyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1322377
• LogD (pH = 7.4): 1.6751786
• Log P: 1.6946044
• 摩尔折射率: 115.1064 cm^3
• 极化性: 40.494144 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.47
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 5