4-{4-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}but-3-yn-1-ol

• ChemBase编号: 717093
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: n1(c(c(cn1)C(NCc1ccc(C#CCCO)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C23H24FN3O/c1-17(25-15-20-11-9-19(10-12-20)6-3-4-13-28)23-16-26-27(18(23)2)22-8-5-7-21(24)14-22/h5,7-12,14,16-17,25,28H,4,13,15H2,1-2H3
• InChIKey: QCJVTWHWDBYBRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}but-3-yn-1-ol
• IUPAC传统名: 4-{4-[({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]phenyl}but-3-yn-1-ol
• 别名: 4-{4-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2397056
• LogD (pH = 7.4): 2.8866043
• Log P: 4.09588
• 摩尔折射率: 109.268 cm^3
• 极化性: 42.339962 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.91
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8