{1-[({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol

• ChemBase编号: 445400
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: n1(nc(c(c1)CN(CC1(CC1)CO)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OCC1(CC1)CN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C23H25F2N3O/c1-16-5-3-4-6-19(16)22-17(12-27(2)14-23(15-29)9-10-23)13-28(26-22)21-8-7-18(24)11-20(21)25/h3-8,11,13,29H,9-10,12,14-15H2,1-2H3
• InChIKey: KRTCXBJDPWJIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol
• IUPAC传统名: {1-[({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol
• 别名: (1-{[{[1-(2,4-difluorophenyl)-3-(2-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): 1.680751
• LogD (pH = 7.4): 3.3843796
• Log P: 4.710169
• 摩尔折射率: 111.3154 cm^3
• 极化性: 43.72443 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: 4.47
• LOG S: -4.91
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7