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

• ChemBase编号: 561654
• 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)CCCn1nccc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCCn1cccn1)C1CCCNC1
• InChI: InChI=1S/C15H24N6O/c1-2-20-14(13-6-3-7-16-12-13)18-21(15(20)22)11-5-10-19-9-4-8-17-19/h4,8-9,13,16H,2-3,5-7,10-12H2,1H3
• InChIKey: OHNUZVWROAHYNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-3-yl)-1-[3-(1H-pyrazol-1-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(piperidin-3-yl)-2-[3-(pyrazol-1-yl)propyl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-piperidin-3-yl-2-[3-(1H-pyrazol-1-yl)propyl]-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): -2.3424246
• LogD (pH = 7.4): -1.0911216
• Log P: 0.7933277
• 摩尔折射率: 95.843 cm^3
• 极化性: 32.39156 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.08
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6