S-(4-fluoro-3-methylphenyl)-2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethane-1-sulfonamido

• ChemBase编号: 358698
• 分子式: C15H17FN4O3S
• 平均质量: 352.3838832
• 单一同位素质量: 352.10053964
• SMILES: S(=O)(=O)(NCC(=O)N1Cc2n(cnc2)CC1)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)CNS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C15H17FN4O3S/c1-11-6-13(2-3-14(11)16)24(22,23)18-8-15(21)19-4-5-20-10-17-7-12(20)9-19/h2-3,6-7,10,18H,4-5,8-9H2,1H3
• InChIKey: BZYXFHKCZIHPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-(4-fluoro-3-methylphenyl)-2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethane-1-sulfonamido
• IUPAC传统名: S-(4-fluoro-3-methylphenyl)-2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethanesulfonamido
• 别名: N-[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-2-oxoethyl]-4-fluoro-3-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.780068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31751904
• LogD (pH = 7.4): 0.12220917
• Log P: 0.15562414
• 摩尔折射率: 86.443 cm^3
• 极化性: 33.263805 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.29
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3