4-{[3-(furan-2-yl)-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 645270
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(nn(c1CN1CC(=O)NCC1)Cc1cc(ccc1)C)c1occc1
• Canonical SMILES: O=C1NCCN(C1)Cc1nc(nn1Cc1cccc(c1)C)c1ccco1
• InChI: InChI=1S/C19H21N5O2/c1-14-4-2-5-15(10-14)11-24-17(12-23-8-7-20-18(25)13-23)21-19(22-24)16-6-3-9-26-16/h2-6,9-10H,7-8,11-13H2,1H3,(H,20,25)
• InChIKey: IFILNYQVZMCYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(furan-2-yl)-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[5-(furan-2-yl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl}piperazin-2-one
• 别名: 4-{[3-(2-furyl)-1-(3-methylbenzyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.656607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1812155
• LogD (pH = 7.4): 2.2021601
• Log P: 2.2024343
• 摩尔折射率: 120.2955 cm^3
• 极化性: 37.743828 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.05
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5