5-[1-(furan-3-carbonyl)pyrrolidin-2-yl]-N-(1-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide

• ChemBase编号: 624276
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: N1(C(=O)c2cocc2)C(c2sc(C(=O)Nc3ncn(n3)C)cc2)CCC1
• Canonical SMILES: Cn1cnc(n1)NC(=O)c1ccc(s1)C1CCCN1C(=O)c1ccoc1
• InChI: InChI=1S/C17H17N5O3S/c1-21-10-18-17(20-21)19-15(23)14-5-4-13(26-14)12-3-2-7-22(12)16(24)11-6-8-25-9-11/h4-6,8-10,12H,2-3,7H2,1H3,(H,19,20,23)
• InChIKey: JEFKPIKCHWSIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-3-carbonyl)pyrrolidin-2-yl]-N-(1-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(furan-3-carbonyl)pyrrolidin-2-yl]-N-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide
• 别名: 5-[1-(3-furoyl)-2-pyrrolidinyl]-N-(1-methyl-1H-1,2,4-triazol-3-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.06678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1587415
• LogD (pH = 7.4): 2.1500645
• Log P: 2.1588535
• 摩尔折射率: 109.498 cm^3
• 极化性: 35.376637 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.98
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4