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

• ChemBase编号: 445238
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(nn(c1=O)Cc1nc(no1)C(C)C)C1CNCCC1)c1ccccc1
• Canonical SMILES: CC(c1noc(n1)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1)C
• InChI: InChI=1S/C19H24N6O2/c1-13(2)17-21-16(27-23-17)12-24-19(26)25(15-8-4-3-5-9-15)18(22-24)14-7-6-10-20-11-14/h3-5,8-9,13-14,20H,6-7,10-12H2,1-2H3
• InChIKey: SWITXOFCADWIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-3-yl)-1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-5-(3-piperidinyl)-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): 0.60053617
• LogD (pH = 7.4): 1.9433724
• Log P: 3.8321223
• 摩尔折射率: 101.3957 cm^3
• 极化性: 38.358242 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: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.36
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 5