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

• ChemBase编号: 614089
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2ncc(cc2)CC)CC1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H27N5O/c1-3-14-5-6-16(19-12-14)13-22-9-7-15(8-10-22)11-17-20-21-18(24)23(17)4-2/h5-6,12,15H,3-4,7-11,13H2,1-2H3,(H,21,24)
• InChIKey: VFUWMJIXQOHDRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.518442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.017574789
• LogD (pH = 7.4): 1.7337499
• Log P: 2.2421155
• 摩尔折射率: 94.688 cm^3
• 极化性: 36.430214 Å^3
• 极化表面积: 60.83 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -0.77
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6