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

• ChemBase编号: 710732
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CCn1nc(cc1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCn1ccc(n1)C)C1CCNCC1
• InChI: InChI=1S/C15H24N6O/c1-3-20-14(13-4-7-16-8-5-13)18-21(15(20)22)11-10-19-9-6-12(2)17-19/h6,9,13,16H,3-5,7-8,10-11H2,1-2H3
• InChIKey: PTOHLWGGWHWLDN-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-4-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-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5-piperidin-4-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): -2.514364
• LogD (pH = 7.4): -1.8599255
• Log P: 0.70883065
• 摩尔折射率: 95.7231 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: 0.43
• LOG S: -1.79
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 5