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

• ChemBase编号: 839039
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(nn(c1=O)Cc1cc(no1)c1cnccc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1onc(c1)c1cccnc1)C1CCCNC1
• InChI: InChI=1S/C18H22N6O2/c1-2-23-17(14-6-4-8-20-11-14)21-24(18(23)25)12-15-9-16(22-26-15)13-5-3-7-19-10-13/h3,5,7,9-10,14,20H,2,4,6,8,11-12H2,1H3
• InChIKey: RCKJAENDZLLXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-3-yl)-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(piperidin-3-yl)-2-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-piperidin-3-yl-2-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-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): -1.823419
• LogD (pH = 7.4): -0.5564437
• Log P: 1.3282099
• 摩尔折射率: 96.5246 cm^3
• 极化性: 37.926544 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: -1.29
• LOG S: -1.99
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 5