N-ethyl-5-{pyrazolo[1,5-a]pyridin-7-yl}thiophene-2-carboxamide

• ChemBase编号: 352476
• 分子式: C14H13N3OS
• 平均质量: 271.33752
• 单一同位素质量: 271.07793305
• SMILES: n12c(c3sc(C(=O)NCC)cc3)cccc1ccn2
• Canonical SMILES: CCNC(=O)c1ccc(s1)c1cccc2n1ncc2
• InChI: InChI=1S/C14H13N3OS/c1-2-15-14(18)13-7-6-12(19-13)11-5-3-4-10-8-9-16-17(10)11/h3-9H,2H2,1H3,(H,15,18)
• InChIKey: MPJLFFKCCGDEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{pyrazolo[1,5-a]pyridin-7-yl}thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-5-{pyrazolo[1,5-a]pyridin-7-yl}thiophene-2-carboxamide
• 别名: N-ethyl-5-pyrazolo[1,5-a]pyridin-7-yl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.269893
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4110394
• LogD (pH = 7.4): 2.4111202
• Log P: 2.4111214
• 摩尔折射率: 86.3893 cm^3
• 极化性: 30.08925 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.4
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3