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

• ChemBase编号: 516206
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)Cc2ccncc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)Cc2ccncc2)nn(c1=O)C
• InChI: InChI=1S/C18H25N5O2/c1-3-23-16(20-21(2)18(23)25)12-15-6-10-22(11-7-15)17(24)13-14-4-8-19-9-5-14/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3
• InChIKey: PVCWHBGXFNMHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-({1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(pyridin-4-ylacetyl)piperidin-4-yl]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): 0.649767
• LogD (pH = 7.4): 0.76140654
• Log P: 0.7630907
• 摩尔折射率: 94.8452 cm^3
• 极化性: 36.21087 Å^3
• 极化表面积: 69.11 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: 1.76
• LOG S: -1.91
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5