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

• ChemBase编号: 367480
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2ncc(cc2)CC)CCC1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H27N5O/c1-4-14-8-9-16(19-11-14)13-22-10-6-7-15(12-22)17-20-21(3)18(24)23(17)5-2/h8-9,11,15H,4-7,10,12-13H2,1-3H3
• InChIKey: DSODQOHVRMNBEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1282946
• LogD (pH = 7.4): 2.3383818
• Log P: 2.4330976
• 摩尔折射率: 94.8556 cm^3
• 极化性: 36.430214 Å^3
• 极化表面积: 52.04 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: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -1.73
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5