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

• ChemBase编号: 461773
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(no1)c1ccncc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H23N7O2/c1-2-24-15(11-13-3-7-19-8-4-13)22-25(18(24)26)12-16-21-17(23-27-16)14-5-9-20-10-6-14/h5-6,9-10,13,19H,2-4,7-8,11-12H2,1H3
• InChIKey: ZTAOMKXGPHFFNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3558487
• LogD (pH = 7.4): -0.81396693
• Log P: 1.9998404
• 摩尔折射率: 110.5242 cm^3
• 极化性: 38.248653 Å^3
• 极化表面积: 99.75 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: 7
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.45
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 6