1-{[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(4-fluorophenyl)piperazine

• ChemBase编号: 853638
• 分子式: C18H22FN7
• 平均质量: 355.4125832
• 单一同位素质量: 355.19207196
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1nncn1c1cc(nn1C)C
• InChI: InChI=1S/C18H22FN7/c1-14-11-18(23(2)22-14)26-13-20-21-17(26)12-24-7-9-25(10-8-24)16-5-3-15(19)4-6-16/h3-6,11,13H,7-10,12H2,1-2H3
• InChIKey: AULGHZCKVGVLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-{[4-(2,5-dimethylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl}-4-(4-fluorophenyl)piperazine
• 别名: 1-{[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9196928
• LogD (pH = 7.4): 1.3118796
• Log P: 1.3199848
• 摩尔折射率: 121.6055 cm^3
• 极化性: 36.602394 Å^3
• 极化表面积: 55.01 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: 2.02
• LOG S: -2.51
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 4