4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}sulfonyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 628770
• 分子式: C15H19N3O3S2
• 平均质量: 353.45966
• 单一同位素质量: 353.08678348
• SMILES: S(=O)(=O)(N1C(c2n(CC1)ccc2)CC)c1cc(sc1)C(=O)NC
• Canonical SMILES: CCC1c2cccn2CCN1S(=O)(=O)c1csc(c1)C(=O)NC
• InChI: InChI=1S/C15H19N3O3S2/c1-3-12-13-5-4-6-17(13)7-8-18(12)23(20,21)11-9-14(22-10-11)15(19)16-2/h4-6,9-10,12H,3,7-8H2,1-2H3,(H,16,19)
• InChIKey: IMEABGUPOZKBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}sulfonyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: 4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl}-N-methylthiophene-2-carboxamide
• 别名: 4-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)sulfonyl]-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.716329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7294333
• LogD (pH = 7.4): 1.7294315
• Log P: 1.7294333
• 摩尔折射率: 89.9937 cm^3
• 极化性: 34.827282 Å^3
• 极化表面积: 71.41 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: 1
• Log P: 2.99
• LOG S: -4.33
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3