2-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-sulfonyl}-4-methoxyphenyl)acetic acid

• ChemBase编号: 761155
• 分子式: C15H17N3O5S
• 平均质量: 351.37758
• 单一同位素质量: 351.08889166
• SMILES: S(=O)(=O)(N1Cc2n(cnc2)CC1)c1c(ccc(c1)CC(=O)O)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCn2c(C1)cnc2)CC(=O)O
• InChI: InChI=1S/C15H17N3O5S/c1-23-13-3-2-11(7-15(19)20)6-14(13)24(21,22)18-5-4-17-10-16-8-12(17)9-18/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,19,20)
• InChIKey: FTRRGHYODOARBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-sulfonyl}-4-methoxyphenyl)acetic acid
• IUPAC传统名: (3-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-sulfonyl}-4-methoxyphenyl)acetic acid
• 别名: [3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylsulfonyl)-4-methoxyphenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2922828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7808518
• LogD (pH = 7.4): -1.7543836
• Log P: -0.74343467
• 摩尔折射率: 86.1527 cm^3
• 极化性: 33.641666 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.28
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4