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

• ChemBase编号: 317382
• 分子式: C22H22FN5
• 平均质量: 375.4419832
• 单一同位素质量: 375.18592395
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(Cc1[nH]ncc1)C
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C22H22FN5/c1-16-5-3-8-21(11-16)28-14-18(13-27(2)15-20-9-10-24-25-20)22(26-28)17-6-4-7-19(23)12-17/h3-12,14H,13,15H2,1-2H3,(H,24,25)
• InChIKey: QXAZNDHZHQHMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}(methyl)(2H-pyrazol-3-ylmethyl)amine
• 别名: 1-[3-(3-fluorophenyl)-1-(3-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): 2.7964642
• LogD (pH = 7.4): 4.363971
• Log P: 4.6383185
• 摩尔折射率: 111.1617 cm^3
• 极化性: 43.245415 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