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

• ChemBase编号: 653009
• 分子式: C22H22FN5
• 平均质量: 375.4419832
• 单一同位素质量: 375.18592395
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCc1c[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CNCCc1c[nH]nc1)c1cccc(c1)C
• InChI: InChI=1S/C22H22FN5/c1-16-4-2-7-21(10-16)28-15-19(14-24-9-8-17-12-25-26-13-17)22(27-28)18-5-3-6-20(23)11-18/h2-7,10-13,15,24H,8-9,14H2,1H3,(H,25,26)
• InChIKey: BPCLAFMPHZFEKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.520325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4456419
• LogD (pH = 7.4): 2.5117373
• Log P: 4.6239305
• 摩尔折射率: 110.7445 cm^3
• 极化性: 43.16785 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.01
• LOG S: -5.4
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7