1-(pent-2-yn-1-yl)-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 494800
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1(c(nn(c1=O)CC#CCC)C1CNCCC1)c1ccccc1
• Canonical SMILES: CCC#CCn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C18H22N4O/c1-2-3-7-13-21-18(23)22(16-10-5-4-6-11-16)17(20-21)15-9-8-12-19-14-15/h4-6,10-11,15,19H,2,8-9,12-14H2,1H3
• InChIKey: BBYLWOOKDBUSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pent-2-yn-1-yl)-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(pent-2-yn-1-yl)-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-pent-2-yn-1-yl-4-phenyl-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17851645
• LogD (pH = 7.4): 1.4300661
• Log P: 3.3140192
• 摩尔折射率: 90.6962 cm^3
• 极化性: 34.452164 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.62
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5