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

• ChemBase编号: 820245
• 分子式: C18H20N6O3S
• 平均质量: 400.4548
• 单一同位素质量: 400.13175953
• SMILES: c1(C(=O)N2C(c3sc(C(=O)Nc4ncn(n4)C)cc3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCC1c1ccc(s1)C(=O)Nc1ncn(n1)C
• InChI: InChI=1S/C18H20N6O3S/c1-3-11-9-13(27-22-11)17(26)24-8-4-5-12(24)14-6-7-15(28-14)16(25)20-18-19-10-23(2)21-18/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,20,21,25)
• InChIKey: ACPXZWJGLMJETA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.066774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1349478
• LogD (pH = 7.4): 2.1262712
• Log P: 2.1350605
• 摩尔折射率: 117.5225 cm^3
• 极化性: 38.127316 Å^3
• 极化表面积: 106.15 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: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.49
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 5