N-(2-hydroxyethyl)-5-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 742160
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C(c2sc(C(=O)NCCO)cc2)CCC1
• Canonical SMILES: OCCNC(=O)c1ccc(s1)C1CCCN1C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C18H23N5O3S/c24-11-8-19-17(25)14-7-6-13(27-14)12-4-3-10-22(12)18(26)16-21-20-15-5-1-2-9-23(15)16/h6-7,12,24H,1-5,8-11H2,(H,19,25)
• InChIKey: UBYDSTDQCPAXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-[1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.910725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20767759
• LogD (pH = 7.4): 0.20774567
• Log P: 0.20774667
• 摩尔折射率: 103.1769 cm^3
• 极化性: 37.76332 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -3.02
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5