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

• ChemBase编号: 685766
• 分子式: C22H21ClFN5
• 平均质量: 409.8870432
• 单一同位素质量: 409.1469516
• SMILES: n1(c(c(cn1)C(NCc1c(n[nH]c1)c1ccc(cc1)Cl)C)C)c1cc(F)ccc1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C22H21ClFN5/c1-14(21-13-27-29(15(21)2)20-5-3-4-19(24)10-20)25-11-17-12-26-28-22(17)16-6-8-18(23)9-7-16/h3-10,12-14,25H,11H2,1-2H3,(H,26,28)
• InChIKey: OGTMJULSRKGKGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475432
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2145445
• LogD (pH = 7.4): 3.8770587
• Log P: 5.042029
• 摩尔折射率: 115.3216 cm^3
• 极化性: 45.07857 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.25
• LOG S: -5.99
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6