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

• ChemBase编号: 766140
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(nn(c1=O)Cc1nc(on1)C1CC1)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(Cc2noc(n2)C2CC2)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C19H22N6O2/c26-19-24(12-16-21-18(27-23-16)13-8-9-13)22-17(14-5-4-10-20-11-14)25(19)15-6-2-1-3-7-15/h1-3,6-7,13-14,20H,4-5,8-12H2
• InChIKey: QMUZGRLQFQIMIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-piperidin-3-yl-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): 0.13010189
• LogD (pH = 7.4): 1.4729381
• Log P: 3.3616881
• 摩尔折射率: 99.5935 cm^3
• 极化性: 37.639366 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: -0.34
• LOG S: -2.89
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 5