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

• ChemBase编号: 610709
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(=O)n(nc1C1CCN(c2ncc(c3nc(no3)C)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C18H23N7O2/c1-4-25-16(21-23(3)18(25)26)13-7-9-24(10-8-13)15-6-5-14(11-19-15)17-20-12(2)22-27-17/h5-6,11,13H,4,7-10H2,1-3H3
• InChIKey: TYJVKCUGXFMONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-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: 0
• LogD (pH = 5.5): 3.0701535
• LogD (pH = 7.4): 3.1535244
• Log P: 3.1547034
• 摩尔折射率: 112.4311 cm^3
• 极化性: 37.795315 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.29
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 4