1-(3-methylpyridin-2-yl)-4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperazine

• ChemBase编号: 650875
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1(ncnc1)c1ccc(CN2CCN(c3ncccc3C)CC2)cc1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H22N6/c1-16-3-2-8-21-19(16)24-11-9-23(10-12-24)13-17-4-6-18(7-5-17)25-15-20-14-22-25/h2-8,14-15H,9-13H2,1H3
• InChIKey: FDQJQAISLJCBIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38566127
• LogD (pH = 7.4): 2.4398596
• Log P: 2.9423878
• 摩尔折射率: 101.8829 cm^3
• 极化性: 38.134323 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.7
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4