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

• ChemBase编号: 627591
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nn(c1=O)CCn1c(ncc1)CC)C1CNCCC1)c1ccccc1
• Canonical SMILES: CCc1nccn1CCn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C20H26N6O/c1-2-18-22-11-12-24(18)13-14-25-20(27)26(17-8-4-3-5-9-17)19(23-25)16-7-6-10-21-15-16/h3-5,8-9,11-12,16,21H,2,6-7,10,13-15H2,1H3
• InChIKey: CXMOESGHDUHOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(2-ethylimidazol-1-yl)ethyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5929215
• LogD (pH = 7.4): 0.45678478
• Log P: 2.535465
• 摩尔折射率: 104.0223 cm^3
• 极化性: 40.039974 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: 0.48
• LOG S: -2.28
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6