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

• ChemBase编号: 518259
• 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)C1CCNCC1)c1ccccc1
• Canonical SMILES: CCC#CCn1nc(n(c1=O)c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C18H22N4O/c1-2-3-7-14-21-18(23)22(16-8-5-4-6-9-16)17(20-21)15-10-12-19-13-11-15/h4-6,8-9,15,19H,2,10-14H2,1H3
• InChIKey: TXEZYRNXCQQZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pent-2-yn-1-yl)-4-phenyl-3-(piperidin-4-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-4-yl)-1,2,4-triazol-3-one
• 别名: 2-pent-2-yn-1-yl-4-phenyl-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0640287
• LogD (pH = 7.4): 0.5893822
• Log P: 3.1581118
• 摩尔折射率: 90.8502 cm^3
• 极化性: 34.452175 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: 1.31
• LOG S: -2.58
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5