{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 553698
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: n1(nc(c(c1)CN(Cc1ncc[nH]1)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN(Cc1ncc[nH]1)C)c1ccccc1F
• InChI: InChI=1S/C22H22FN5O/c1-27(15-21-24-11-12-25-21)13-17-14-28(20-6-4-3-5-19(20)23)26-22(17)16-7-9-18(29-2)10-8-16/h3-12,14H,13,15H2,1-2H3,(H,24,25)
• InChIKey: ARZGBAGHCUQVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.557815
• LogD (pH = 7.4): 3.608677
• Log P: 3.697737
• 摩尔折射率: 111.3006 cm^3
• 极化性: 43.988365 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 3.72
• LOG S: -4.22
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7