2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 769343
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1c([nH]nc1CC)SCC(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C16H23N5O2S/c1-2-14-18-16(20-19-14)24-11-15(22)17-10-12(13-6-5-9-23-13)21-7-3-4-8-21/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: JIGBWJRRKURHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.328444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07117263
• LogD (pH = 7.4): 1.5394835
• Log P: 1.6625266
• 摩尔折射率: 95.5879 cm^3
• 极化性: 36.15654 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.61
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 8