4-ethyl-3-(piperidin-4-yl)-1-(pyrimidin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 623322
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1ncccn1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1ncccn1)C1CCNCC1
• InChI: InChI=1S/C14H20N6O/c1-2-19-13(11-4-8-15-9-5-11)18-20(14(19)21)10-12-16-6-3-7-17-12/h3,6-7,11,15H,2,4-5,8-10H2,1H3
• InChIKey: MLXFXTOGTLAFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-4-yl)-1-(pyrimidin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(piperidin-4-yl)-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-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): -2.1028178
• LogD (pH = 7.4): -1.3528781
• Log P: 1.2398425
• 摩尔折射率: 78.9268 cm^3
• 极化性: 30.115646 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -1.98
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4