N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 357515
• 分子式: C19H26N6O2S
• 平均质量: 402.51374
• 单一同位素质量: 402.1837951
• SMILES: n1c([nH]nc1C)SCCNC(=O)CC1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C19H26N6O2S/c1-14-22-19(24-23-14)28-12-9-20-17(26)13-16-18(27)21-8-11-25(16)10-7-15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3,(H,20,26)(H,21,27)(H,22,23,24)
• InChIKey: CNMCZLMBQPYZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.371668
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.028737986
• LogD (pH = 7.4): 1.2054154
• Log P: 1.1789074
• 摩尔折射率: 111.4487 cm^3
• 极化性: 42.256092 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.41
• LOG S: -2.61
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 9