4-ethyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 767674
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(oc1)C)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1coc(n1)C
• InChI: InChI=1S/C15H23N5O2/c1-3-19-14(8-12-4-6-16-7-5-12)18-20(15(19)21)9-13-10-22-11(2)17-13/h10,12,16H,3-9H2,1-2H3
• InChIKey: JLBLTXDGYLWQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-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: 1
• LogD (pH = 5.5): -2.8242424
• LogD (pH = 7.4): -2.3671894
• Log P: 0.40738216
• 摩尔折射率: 81.9548 cm^3
• 极化性: 31.508074 Å^3
• 极化表面积: 73.97 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.9
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 5