2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide

• ChemBase编号: 767909
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: n1c([nH]nc1CC)SCC(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: CCc1nc([nH]n1)SCC(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C15H18N4OS/c1-2-13-17-15(19-18-13)21-9-14(20)16-12-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H,16,20)(H,17,18,19)/t11-,12+/m0/s1
• InChIKey: ADXCMHRDLVJWNR-NWDGAFQWSA-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-[(1R,2S)-2-phenylcyclopropyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[(1R*,2S*)-2-phenylcyclopropyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7406738
• LogD (pH = 7.4): 2.685344
• Log P: 2.7414405
• 摩尔折射率: 85.1319 cm^3
• 极化性: 32.213387 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.23
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6