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

• ChemBase编号: 604175
• 分子式: C22H22FN5
• 平均质量: 375.4419832
• 单一同位素质量: 375.18592395
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(Cc1[nH]ncc1)C
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C22H22FN5/c1-16-3-9-21(10-4-16)28-14-18(13-27(2)15-20-11-12-24-25-20)22(26-28)17-5-7-19(23)8-6-17/h3-12,14H,13,15H2,1-2H3,(H,24,25)
• InChIKey: FYBYLMOUSPBTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}(methyl)(2H-pyrazol-3-ylmethyl)amine
• 别名: 1-[3-(4-fluorophenyl)-1-(4-methylphenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7958074
• LogD (pH = 7.4): 4.363653
• Log P: 4.6383185
• 摩尔折射率: 111.1617 cm^3
• 极化性: 43.240543 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.14
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6