N-(2-methyl-4-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamoyl}phenyl)furan-2-carboxamide

• ChemBase编号: 481769
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: n1c([nH]nc1)SCCNC(=O)c1cc(c(NC(=O)c2occc2)cc1)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)NC(=O)c1ccco1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C17H17N5O3S/c1-11-9-12(15(23)18-6-8-26-17-19-10-20-22-17)4-5-13(11)21-16(24)14-3-2-7-25-14/h2-5,7,9-10H,6,8H2,1H3,(H,18,23)(H,21,24)(H,19,20,22)
• InChIKey: PECFUQDBWVYPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamoyl}phenyl)furan-2-carboxamide
• IUPAC传统名: N-(2-methyl-4-{[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]carbamoyl}phenyl)furan-2-carboxamide
• 别名: N-[2-methyl-4-({[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}carbonyl)phenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 7.4074607
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1800585
• LogD (pH = 7.4): 1.8982561
• Log P: 2.185282
• 摩尔折射率: 102.3846 cm^3
• 极化性: 36.7487 Å^3
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.33
• LOG S: -3.05
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 7