1-cyclopentyl-4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}piperazin-2-one

• ChemBase编号: 862874
• 分子式: C19H20F3N5O
• 平均质量: 391.3902096
• 单一同位素质量: 391.16199495
• SMILES: c1(N2CC(=O)N(CC2)C2CCCC2)nc(c2ccc(C(F)(F)F)cc2)cnn1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N5O/c20-19(21,22)14-7-5-13(6-8-14)16-11-23-25-18(24-16)26-9-10-27(17(28)12-26)15-3-1-2-4-15/h5-8,11,15H,1-4,9-10,12H2
• InChIKey: UCYGPKQZPMXEBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.42015
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0692108
• LogD (pH = 7.4): 3.0692883
• Log P: 3.0692892
• 摩尔折射率: 99.8425 cm^3
• 极化性: 37.114132 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.82
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3