3-(4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one

• ChemBase编号: 471059
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(N2CCN(Cc3cc(Cn4ncnc4)c(cc3)OC)CC2)c(=O)[nH]ccn1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C19H23N7O2/c1-28-17-3-2-15(10-16(17)12-26-14-20-13-23-26)11-24-6-8-25(9-7-24)18-19(27)22-5-4-21-18/h2-5,10,13-14H,6-9,11-12H2,1H3,(H,22,27)
• InChIKey: NPJVSFLARDALCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-(4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)-1H-pyrazin-2-one
• 别名: 3-{4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462782
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.610865
• LogD (pH = 7.4): -0.03600306
• Log P: 0.24560383
• 摩尔折射率: 117.3495 cm^3
• 极化性: 39.622444 Å^3
• 极化表面积: 87.88 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: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.45
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 6