2-(thiophen-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 420924
• 分子式: C17H15N5OS2
• 平均质量: 369.4639
• 单一同位素质量: 369.07180213
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C17H15N5OS2/c23-16(12-11-25-17(19-12)13-5-4-10-24-13)18-8-3-7-15-21-20-14-6-1-2-9-22(14)15/h1-2,4-6,9-11H,3,7-8H2,(H,18,23)
• InChIKey: ADNPPUIPPUHPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(thiophen-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(thiophen-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3-thiazole-4-carboxamide
• 别名: 2-(2-thienyl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.708126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0430684
• LogD (pH = 7.4): 2.0432863
• Log P: 2.043289
• 摩尔折射率: 110.3496 cm^3
• 极化性: 37.13693 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.22
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 6