N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase编号: 686564
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(n(n1)C)CC)NC(=O)c1ccc(CN2C(C(=O)NCC2)C)cc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)c1ccc(cc1)CN1CCNC(=O)C1C
• InChI: InChI=1S/C18H24N6O2/c1-4-15-20-18(22-23(15)3)21-17(26)14-7-5-13(6-8-14)11-24-10-9-19-16(25)12(24)2/h5-8,12H,4,9-11H2,1-3H3,(H,19,25)(H,21,22,26)
• InChIKey: JLMMEFCZQIHJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.985946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7228469
• LogD (pH = 7.4): 1.5124636
• Log P: 1.5422105
• 摩尔折射率: 112.5537 cm^3
• 极化性: 37.3076 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5