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

• ChemBase编号: 561159
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)Cn2cncc2)CC1)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C)Cn1cncc1
• InChI: InChI=1S/C20H24N6O2/c1-23-20(28)26(13-16-5-3-2-4-6-16)19(22-23)17-7-10-25(11-8-17)18(27)14-24-12-9-21-15-24/h2-6,9,12,15,17H,7-8,10-11,13-14H2,1H3
• InChIKey: FIBYTAVEYATWHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58145756
• LogD (pH = 7.4): 1.045891
• Log P: 1.1052679
• 摩尔折射率: 104.9195 cm^3
• 极化性: 39.83494 Å^3
• 极化表面积: 74.04 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: 0
• Log P: -0.53
• LOG S: -2.83
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 5