N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 423637
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1N(Cc2c(C)cccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H24N6O2/c1-12-5-3-4-6-14(12)11-24-8-7-19-18(26)15(24)9-17(25)20-10-16-21-13(2)22-23-16/h3-6,15H,7-11H2,1-2H3,(H,19,26)(H,20,25)(H,21,22,23)
• InChIKey: WEZRVUXHTVFUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.04737
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.65864116
• LogD (pH = 7.4): 0.506472
• Log P: 0.6012574
• 摩尔折射率: 99.1501 cm^3
• 极化性: 37.341843 Å^3
• 极化表面积: 103.01 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: 5
• 质子供体: 3
• Log P: -0.78
• LOG S: -2.44
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6