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

• ChemBase编号: 666126
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCN(c2c(=O)[nH]ccn2)CC1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C16H19N7O2S/c1-21-11-19-20-16(21)26-13-3-2-12(25-13)10-22-6-8-23(9-7-22)14-15(24)18-5-4-17-14/h2-5,11H,6-10H2,1H3,(H,18,24)
• InChIKey: NYUJTFNNLGNUPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.46252
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1540537
• LogD (pH = 7.4): 0.019183032
• Log P: 0.10475306
• 摩尔折射率: 100.0655 cm^3
• 极化性: 37.099007 Å^3
• 极化表面积: 91.79 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: 6
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.91
• 极化表面积: 96.08 Å^2
• 可自由旋转的化学键: 5