2-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 639861
• 分子式: C15H17N3O4S2
• 平均质量: 367.44318
• 单一同位素质量: 367.06604804
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1Cc2n(ccc2)CC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C15H17N3O4S2/c19-14(20)13-11-3-4-16-8-12(11)23-15(13)24(21,22)18-7-6-17-5-1-2-10(17)9-18/h1-2,5,16H,3-4,6-9H2,(H,19,20)
• InChIKey: PSUPKTRXMSJZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.838879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3330835
• LogD (pH = 7.4): -1.4218844
• Log P: -1.3338904
• 摩尔折射率: 90.0495 cm^3
• 极化性: 35.093143 Å^3
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.14
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 2