{1-[({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol

• ChemBase编号: 457879
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)C
• InChI: InChI=1S/C23H26FN3O/c1-17-5-3-8-21(11-17)27-14-19(13-26(2)15-23(16-28)9-10-23)22(25-27)18-6-4-7-20(24)12-18/h3-8,11-12,14,28H,9-10,13,15-16H2,1-2H3
• InChIKey: PEXJHGFOBNQTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol
• IUPAC传统名: {1-[({[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol
• 别名: (1-{[{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}cyclopropyl)methanol

理论计算性质

JChem

• Acid pKa: 15.07128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5364603
• LogD (pH = 7.4): 3.2394032
• Log P: 4.567467
• 摩尔折射率: 111.099 cm^3
• 极化性: 44.1026 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.38
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7