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

• ChemBase编号: 615113
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: n1n(c(cc1C)C)CCCN(Cc1ccc(F)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccc(cc1)F)CCCn1nc(cc1C)C)CO
• InChI: InChI=1S/C19H28FN3O/c1-4-19(14-24)22(13-17-6-8-18(20)9-7-17)10-5-11-23-16(3)12-15(2)21-23/h6-9,12,19,24H,4-5,10-11,13-14H2,1-3H3
• InChIKey: GYOXLIXULLNRGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.11259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42832693
• LogD (pH = 7.4): 0.9472275
• Log P: 2.9268122
• 摩尔折射率: 107.6512 cm^3
• 极化性: 36.69936 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.72
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9