{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 331401
• 分子式: C22H21F2N5
• 平均质量: 393.4324464
• 单一同位素质量: 393.17650214
• SMILES: n1(c(c(cn1)C(NCc1cn(nc1)c1c(F)cccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C22H21F2N5/c1-15(20-13-27-29(16(20)2)19-7-5-6-18(23)10-19)25-11-17-12-26-28(14-17)22-9-4-3-8-21(22)24/h3-10,12-15,25H,11H2,1-2H3
• InChIKey: RUWJEDRJXQCLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[1-(2-fluorophenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Log P: 4.329245
• 摩尔折射率: 110.6433 cm^3
• 极化性: 42.190037 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8339024
• LogD (pH = 7.4): 3.5683007

Provided by Chembridge

• Log P: 3.99
• LOG S: -6.46
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1