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

• ChemBase编号: 441040
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C17H18N4O2/c1-13-15-3-2-7-20(15)9-10-21(13)17(22)16-5-4-14(23-16)11-19-8-6-18-12-19/h2-8,12-13H,9-11H2,1H3
• InChIKey: OYMCZSDJMALHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}furan-2-yl)methyl]-1H-imidazole
• IUPAC传统名: 1-[(5-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}furan-2-yl)methyl]imidazole
• 别名: 2-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7480738
• LogD (pH = 7.4): 1.2126586
• Log P: 1.2742497
• 摩尔折射率: 86.2577 cm^3
• 极化性: 32.157818 Å^3
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.92
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 3