2,5-dimethyl-3-(4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 494644
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(N2CCN(Cc3ccc(n4ncnc4)cc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C19H23N7/c1-15-11-21-16(2)19(23-15)25-9-7-24(8-10-25)12-17-3-5-18(6-4-17)26-14-20-13-22-26/h3-6,11,13-14H,7-10,12H2,1-2H3
• InChIKey: BWJOZOBQPURGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2,5-dimethyl-3-(4-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine
• 别名: 2,5-dimethyl-3-{4-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5251121
• LogD (pH = 7.4): 1.1155565
• Log P: 1.4740342
• 摩尔折射率: 103.8678 cm^3
• 极化性: 38.995544 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.58
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4