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

• ChemBase编号: 841215
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1(c(=O)n(nc1C1CNCCC1)Cc1nc(on1)C1CC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1noc(n1)C1CC1)C1CCCNC1
• InChI: InChI=1S/C15H22N6O2/c1-2-20-13(11-4-3-7-16-8-11)18-21(15(20)22)9-12-17-14(23-19-12)10-5-6-10/h10-11,16H,2-9H2,1H3
• InChIKey: WMGSIHDRBFIDIP-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-ethyl-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-ethyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-ethyl-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): -1.171832
• LogD (pH = 7.4): 0.17064652
• Log P: 2.0598962
• 摩尔折射率: 84.5645 cm^3
• 极化性: 31.789606 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: -1.57
• LOG S: -1.49
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 5