4-chloro-2-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol

• ChemBase编号: 588369
• 分子式: C19H19ClFN3O
• 平均质量: 359.8250632
• 单一同位素质量: 359.12006814
• SMILES: n1(c(c(cn1)C(NCc1c(ccc(c1)Cl)O)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1cc(Cl)ccc1O)C
• InChI: InChI=1S/C19H19ClFN3O/c1-12(22-10-14-8-15(20)6-7-19(14)25)18-11-23-24(13(18)2)17-5-3-4-16(21)9-17/h3-9,11-12,22,25H,10H2,1-2H3
• InChIKey: VSSMZQQKGDUHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol
• IUPAC传统名: 4-chloro-2-[({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]phenol
• 别名: 4-chloro-2-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 7.7440715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.516618
• LogD (pH = 7.4): 3.0107281
• Log P: 3.3536096
• 摩尔折射率: 98.8509 cm^3
• 极化性: 37.92153 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: 3.89
• LOG S: -5.11
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5