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

• ChemBase编号: 425552
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(on2)C(C)C)CC1)Cc1ccccc1
• Canonical SMILES: CC(c1onc(n1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C19H24N6O2/c1-13(2)17-20-18(23-27-17)24-10-8-15(9-11-24)16-21-22-19(26)25(16)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,22,26)
• InChIKey: MBLXFOCCVADBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4894304
• LogD (pH = 7.4): 3.489116
• Log P: 3.4894354
• 摩尔折射率: 103.1039 cm^3
• 极化性: 37.9919 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.29
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5