2-chloro-4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol

• ChemBase编号: 501094
• 分子式: C19H18ClF2N3O
• 平均质量: 377.8155264
• 单一同位素质量: 377.11064633
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)O)Cl)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C19H18ClF2N3O/c1-11(23-9-13-3-6-19(26)16(20)7-13)15-10-24-25(12(15)2)18-5-4-14(21)8-17(18)22/h3-8,10-11,23,26H,9H2,1-2H3
• InChIKey: PCARLZZJTIKMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol
• IUPAC传统名: 2-chloro-4-[({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]phenol
• 别名: 2-chloro-4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 7.615008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8962579
• LogD (pH = 7.4): 3.4614713
• Log P: 3.6883867
• 摩尔折射率: 99.0673 cm^3
• 极化性: 37.648167 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.81
• LOG S: -5.44
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5