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

• ChemBase编号: 529679
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(N2CCN(Cc3cc(Cn4ncnc4)c(cc3)OC)CC2)ncccn1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H23N7O/c1-27-18-4-3-16(11-17(18)13-26-15-20-14-23-26)12-24-7-9-25(10-8-24)19-21-5-2-6-22-19/h2-6,11,14-15H,7-10,12-13H2,1H3
• InChIKey: NERBTSHKRANOSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.11912058
• LogD (pH = 7.4): 1.5428728
• Log P: 1.7163002
• 摩尔折射率: 116.9129 cm^3
• 极化性: 39.077656 Å^3
• 极化表面积: 72.2 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: 0
• Log P: 1.31
• LOG S: -1.98
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6