1-[(4-fluorophenyl)methyl]-4-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperazin-2-one

• ChemBase编号: 478816
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1(N2CC(=O)N(Cc3ccc(F)cc3)CC2)nc(c2oc(cc2)C)cnn1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)c1nncc(n1)c1ccc(o1)C
• InChI: InChI=1S/C19H18FN5O2/c1-13-2-7-17(27-13)16-10-21-23-19(22-16)25-9-8-24(18(26)12-25)11-14-3-5-15(20)6-4-14/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: LODJIUSTENTDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperazin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperazin-2-one
• 别名: 1-(4-fluorobenzyl)-4-[5-(5-methyl-2-furyl)-1,2,4-triazin-3-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.406683
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9637173
• LogD (pH = 7.4): 1.9637219
• Log P: 1.963722
• 摩尔折射率: 99.8252 cm^3
• 极化性: 37.35334 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 2.69
• LOG S: -3.72
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4