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

• ChemBase编号: 369786
• 分子式: C20H28N6O2S
• 平均质量: 416.54032
• 单一同位素质量: 416.19944517
• SMILES: n1c([nH]nc1C)SCCNC(=O)CC1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C20H28N6O2S/c1-15-23-20(25-24-15)29-13-10-21-18(27)14-17-19(28)22-9-12-26(17)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,21,27)(H,22,28)(H,23,24,25)
• InChIKey: YEYPUTJHAMPJMH-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-(3-phenylpropyl)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-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.380004
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.19364834
• LogD (pH = 7.4): 1.5689361
• Log P: 1.5811719
• 摩尔折射率: 116.0497 cm^3
• 极化性: 44.093815 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.79
• LOG S: -2.99
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 10