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

• ChemBase编号: 852560
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN(Cc1ncc[nH]1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1)CN(Cc1[nH]ccn1)C)c1cccc(c1)F
• InChI: InChI=1S/C22H22FN5O/c1-27(15-21-24-10-11-25-21)13-17-14-28(19-6-8-20(29-2)9-7-19)26-22(17)16-4-3-5-18(23)12-16/h3-12,14H,13,15H2,1-2H3,(H,24,25)
• InChIKey: RUWQQACBZSJGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[3-(3-fluorophenyl)-1-(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): 2.55663
• LogD (pH = 7.4): 3.6084394
• Log P: 3.697737
• 摩尔折射率: 111.3006 cm^3
• 极化性: 43.98273 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: 3.44
• LOG S: -3.98
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7