4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide

• ChemBase编号: 564763
• 分子式: C13H11N3OS
• 平均质量: 257.31094
• 单一同位素质量: 257.06228299
• SMILES: c12c(ccn1C)c(c1cc(sc1)C(=O)N)ccn2
• Canonical SMILES: NC(=O)c1scc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C13H11N3OS/c1-16-5-3-10-9(2-4-15-13(10)16)8-6-11(12(14)17)18-7-8/h2-7H,1H3,(H2,14,17)
• InChIKey: JHUFSELPQFTZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide
• IUPAC传统名: 4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide
• 别名: 4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.744322
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8415763
• LogD (pH = 7.4): 1.8560326
• Log P: 1.8562205
• 摩尔折射率: 70.9414 cm^3
• 极化性: 28.186409 Å^3
• 极化表面积: 60.91 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: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.11
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 2