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

• ChemBase编号: 647378
• 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(Cc1[nH]ncc1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1)CN(Cc1[nH]ncc1)C)c1cccc(c1)F
• InChI: InChI=1S/C22H22FN5O/c1-27(15-19-10-11-24-25-19)13-17-14-28(20-6-8-21(29-2)9-7-20)26-22(17)16-4-3-5-18(23)12-16/h3-12,14H,13,15H2,1-2H3,(H,24,25)
• InChIKey: BDBQXONQQDIFGP-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}(methyl)(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)(2H-pyrazol-3-ylmethyl)amine
• 别名: 1-[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.998336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1253662
• LogD (pH = 7.4): 3.6928759
• Log P: 3.9672258
• 摩尔折射率: 112.5837 cm^3
• 极化性: 43.975456 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: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.44
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6