4-benzyl-3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 672650
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(oc(c2)C)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C21H24N4O3/c1-14-12-18(15(2)28-14)20(26)24-10-8-17(9-11-24)19-22-23-21(27)25(19)13-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13H2,1-2H3,(H,23,27)
• InChIKey: RYSIMDGRDCVLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4953494
• LogD (pH = 7.4): 2.495034
• Log P: 2.4953535
• 摩尔折射率: 106.1557 cm^3
• 极化性: 39.52758 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.19
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 4