4-cyclobutaneamido-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase编号: 557719
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1c([nH]nc1)SCCNC(=O)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)C1CCC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C16H19N5O2S/c22-14(17-8-9-24-16-18-10-19-21-16)12-4-6-13(7-5-12)20-15(23)11-2-1-3-11/h4-7,10-11H,1-3,8-9H2,(H,17,22)(H,20,23)(H,18,19,21)
• InChIKey: XUDZDHOWCJEMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.4075117
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9765816
• LogD (pH = 7.4): 1.694826
• Log P: 1.9818044
• 摩尔折射率: 96.2822 cm^3
• 极化性: 35.148026 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.2
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7