N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 337183
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c([nH]1)ccs2)Cc1cnn(c1)C
• InChI: InChI=1S/C15H18N4O2S/c1-18-9-11(8-16-18)10-19(4-5-21-2)15(20)13-7-14-12(17-13)3-6-22-14/h3,6-9,17H,4-5,10H2,1-2H3
• InChIKey: RRZLXVWMLKLRKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.80283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2818077
• LogD (pH = 7.4): 1.2804022
• Log P: 1.2819071
• 摩尔折射率: 97.3432 cm^3
• 极化性: 33.247314 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.74
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6