1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one

• ChemBase编号: 414529
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)COc1ccc(n2nnnc2)cc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H20N6O2/c1-2-16-17-4-3-9-22(17)10-11-23(16)18(25)12-26-15-7-5-14(6-8-15)24-13-19-20-21-24/h3-9,13,16H,2,10-12H2,1H3
• InChIKey: CSNNFEXCFZFHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-[4-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
• 别名: 1-ethyl-2-{[4-(1H-tetrazol-1-yl)phenoxy]acetyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 16.485453
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6869986
• LogD (pH = 7.4): 1.6869986
• Log P: 1.6869986
• 摩尔折射率: 98.2757 cm^3
• 极化性: 37.01199 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.96
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5