5-methyl-4-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 655732
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)CN(C(=O)CSc2nc(n[nH]2)C)C(C1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H21N5O2S/c1-11-4-6-14(7-5-11)22-8-12(2)21(9-15(22)23)16(24)10-25-17-18-13(3)19-20-17/h4-7,12H,8-10H2,1-3H3,(H,18,19,20)
• InChIKey: ZKWDFUUUWJMXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-methyl-4-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.308696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9453496
• LogD (pH = 7.4): 1.8969885
• Log P: 1.9460175
• 摩尔折射率: 98.5927 cm^3
• 极化性: 37.043713 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.57
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4