4-cyclobutaneamido-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase编号: 495548
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H19N5O2S/c22-15(17-8-9-24-14-10-18-21-20-14)12-4-6-13(7-5-12)19-16(23)11-2-1-3-11/h4-7,10-11H,1-3,8-9H2,(H,17,22)(H,19,23)(H,18,20,21)
• InChIKey: NKRFFHCPZKIPAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5638776
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6888452
• LogD (pH = 7.4): 1.4729337
• Log P: 1.6924891
• 摩尔折射率: 95.2451 cm^3
• 极化性: 35.141617 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: 1.4
• LOG S: -2.91
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7