3-(3-fluorophenyl)-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one

• ChemBase编号: 409169
• 分子式: C21H20FN5O2
• 平均质量: 393.4142032
• 单一同位素质量: 393.16010313
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)nnn(c1)Cc1c(C)cccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C21H20FN5O2/c1-14-5-2-3-6-16(14)12-26-13-18(24-25-26)21(29)27-10-9-23-20(28)19(27)15-7-4-8-17(22)11-15/h2-8,11,13,19H,9-10,12H2,1H3,(H,23,28)
• InChIKey: MJCLVSCZLZSVFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.765948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7442904
• LogD (pH = 7.4): 2.7442887
• Log P: 2.7442904
• 摩尔折射率: 116.8808 cm^3
• 极化性: 39.367554 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.27
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4