4-ethyl-3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 573609
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)COc2c(nc(cc2)C)CC)CC1)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C19H27N5O3/c1-4-15-16(7-6-13(3)20-15)27-12-17(25)23-10-8-14(9-11-23)18-21-22-19(26)24(18)5-2/h6-7,14H,4-5,8-12H2,1-3H3,(H,22,26)
• InChIKey: NGQGIYSXNWKJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.381699
• LogD (pH = 7.4): 0.97896296
• Log P: 0.9966531
• 摩尔折射率: 100.4235 cm^3
• 极化性: 38.604366 Å^3
• 极化表面积: 87.13 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.67
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6