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

• ChemBase编号: 827666
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC#CC)c1ccccc1
• Canonical SMILES: CC#CCn1nc(n(c1=O)c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C18H22N4O/c1-2-3-13-21-18(23)22(16-7-5-4-6-8-16)17(20-21)14-15-9-11-19-12-10-15/h4-8,15,19H,9-14H2,1H3
• InChIKey: LADXUFZXEQWFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(but-2-yn-1-yl)-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(but-2-yn-1-yl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-but-2-yn-1-yl-4-phenyl-5-(piperidin-4-ylmethyl)-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): -0.3294185
• LogD (pH = 7.4): 0.12757395
• Log P: 2.9021447
• 摩尔折射率: 90.8243 cm^3
• 极化性: 34.452206 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: 2.49
• LOG S: -3.59
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5