3-(4-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one

• ChemBase编号: 635227
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(N2CCN(Cc3oc(cc3)c3cc(Cl)ccc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C19H19ClN4O2/c20-15-3-1-2-14(12-15)17-5-4-16(26-17)13-23-8-10-24(11-9-23)18-19(25)22-7-6-21-18/h1-7,12H,8-11,13H2,(H,22,25)
• InChIKey: ALCKREDPNBAJJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4629965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11045056
• LogD (pH = 7.4): 1.7743368
• Log P: 2.1689794
• 摩尔折射率: 100.4056 cm^3
• 极化性: 39.478363 Å^3
• 极化表面积: 61.08 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: 1
• Log P: 1.84
• LOG S: -3.48
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4