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

• ChemBase编号: 577892
• 分子式: C17H21FN6
• 平均质量: 328.3872432
• 单一同位素质量: 328.18117292
• SMILES: n1(nc(c(c1C)CNC(Cn1ncnc1)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(Cn1ncnc1)C)C
• InChI: InChI=1S/C17H21FN6/c1-12(9-23-11-19-10-21-23)20-8-17-13(2)22-24(14(17)3)16-6-4-15(18)5-7-16/h4-7,10-12,20H,8-9H2,1-3H3
• InChIKey: CLNUUECDJRQRMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.48
• LOG S: -2.71
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 104.2106 cm^3
• 极化性: 34.913654 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7907978
• LogD (pH = 7.4): 0.86484194
• Log P: 2.0506828