4-ethyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 390587
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(on1)c1ccccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N6O2/c1-2-24-17(12-14-8-10-20-11-9-14)22-25(19(24)26)13-16-21-18(27-23-16)15-6-4-3-5-7-15/h3-7,14,20H,2,8-13H2,1H3
• InChIKey: MGGRYEMKENNXDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-(4-piperidinylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12153322
• LogD (pH = 7.4): 0.4198071
• Log P: 3.2336075
• 摩尔折射率: 112.5553 cm^3
• 极化性: 39.123543 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.63
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6