{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine

• ChemBase编号: 602861
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1[nH]ncc1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(Cc1ccn[nH]1)C)c1ccccc1
• InChI: InChI=1S/C22H22FN5O/c1-27(15-17-10-11-24-25-17)13-16-14-28(18-6-4-3-5-7-18)26-22(16)20-9-8-19(29-2)12-21(20)23/h3-12,14H,13,15H2,1-2H3,(H,24,25)
• InChIKey: IWGPZBJXERUQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)(2H-pyrazol-3-ylmethyl)amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)methanamine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.998336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.130665
• LogD (pH = 7.4): 3.695438
• Log P: 3.9672258
• 摩尔折射率: 112.5837 cm^3
• 极化性: 43.981834 Å^3
• 极化表面积: 58.97 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.33
• 极化表面积: 58.97 Å^2