5-(oxolan-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)thiophene-2-carboxamide

• ChemBase编号: 457069
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n12c(nnc1CCCNC(=O)c1sc(cc1)C1OCCC1)cccc2
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H20N4O2S/c23-18(15-9-8-14(25-15)13-5-4-12-24-13)19-10-3-7-17-21-20-16-6-1-2-11-22(16)17/h1-2,6,8-9,11,13H,3-5,7,10,12H2,(H,19,23)
• InChIKey: PLLMUMRKQKPSTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)thiophene-2-carboxamide
• 别名: 5-(tetrahydro-2-furanyl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.88935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5831691
• LogD (pH = 7.4): 1.5833868
• Log P: 1.5833898
• 摩尔折射率: 98.974 cm^3
• 极化性: 36.390965 Å^3
• 极化表面积: 68.52 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: 1.91
• LOG S: -3.43
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6