1-(pyridin-2-yl)-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}piperazine

• ChemBase编号: 557983
• 分子式: C14H16F3N5
• 平均质量: 311.3055496
• 单一同位素质量: 311.1357802
• SMILES: c1(n[nH]c(c1)CN1CCN(c2ncccc2)CC1)C(F)(F)F
• Canonical SMILES: FC(c1n[nH]c(c1)CN1CCN(CC1)c1ccccn1)(F)F
• InChI: InChI=1S/C14H16F3N5/c15-14(16,17)12-9-11(19-20-12)10-21-5-7-22(8-6-21)13-3-1-2-4-18-13/h1-4,9H,5-8,10H2,(H,19,20)
• InChIKey: FFHPVXZLCPUJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-yl)-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(pyridin-2-yl)-4-{[5-(trifluoromethyl)-2H-pyrazol-3-yl]methyl}piperazine
• 别名: 1-(2-pyridinyl)-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 11.097156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8575816
• LogD (pH = 7.4): 2.5039103
• Log P: 2.5175514
• 摩尔折射率: 78.4725 cm^3
• 极化性: 28.096642 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.68
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3