3-{[(5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole

• ChemBase编号: 485199
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C17H19N5O2S/c1-2-13-14-4-3-7-21(14)8-9-22(13)16(23)15-6-5-12(24-15)10-25-17-18-11-19-20-17/h3-7,11,13H,2,8-10H2,1H3,(H,18,19,20)
• InChIKey: XOAFUIDISVSDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole
• IUPAC传统名: 3-{[(5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole
• 别名: 1-ethyl-2-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6650698
• LogD (pH = 7.4): 1.6513463
• Log P: 1.665426
• 摩尔折射率: 98.5366 cm^3
• 极化性: 36.29142 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.03
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5