2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(4-fluorophenyl)methyl]amino}butan-1-ol

• ChemBase编号: 847223
• 分子式: C17H23ClFN3O
• 平均质量: 339.8354232
• 单一同位素质量: 339.15136827
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1ccc(F)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1c(C)nn(c1Cl)C)Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C17H23ClFN3O/c1-4-15(11-23)22(9-13-5-7-14(19)8-6-13)10-16-12(2)20-21(3)17(16)18/h5-8,15,23H,4,9-11H2,1-3H3
• InChIKey: OORYUJCLQDXGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(4-fluorophenyl)methyl]amino}butan-1-ol
• IUPAC传统名: 2-{[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(4-fluorophenyl)methyl]amino}butan-1-ol
• 别名: 2-[[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](4-fluorobenzyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2918576
• LogD (pH = 7.4): 2.7285893
• Log P: 2.9090986
• 摩尔折射率: 102.9656 cm^3
• 极化性: 35.025387 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: 3.42
• LOG S: -3.59
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7