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

• ChemBase编号: 434795
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1(c(nn(c1=O)CCn1nc(cc1)C)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCn1ccc(n1)C)C1CCCNC1
• InChI: InChI=1S/C15H24N6O/c1-3-20-14(13-5-4-7-16-11-13)18-21(15(20)22)10-9-19-8-6-12(2)17-19/h6,8,13,16H,3-5,7,9-11H2,1-2H3
• InChIKey: ZYSXEEFPVNCTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[2-(3-methylpyrazol-1-yl)ethyl]-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5-piperidin-3-yl-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): -2.2719316
• LogD (pH = 7.4): -1.0197227
• Log P: 0.8647381
• 摩尔折射率: 95.5691 cm^3
• 极化性: 32.312984 Å^3
• 极化表面积: 65.76 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: 1
• Log P: -0.52
• LOG S: -2.29
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 5