1-[2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol

• ChemBase编号: 653154
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: n1(ncc(c1)CN(CCC1(O)CCCC1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1cnn(c1)c1ccc(cc1)F)CCC1(O)CCCC1
• InChI: InChI=1S/C18H24FN3O/c1-21(11-10-18(23)8-2-3-9-18)13-15-12-20-22(14-15)17-6-4-16(19)5-7-17/h4-7,12,14,23H,2-3,8-11,13H2,1H3
• InChIKey: RCYGYOBLJHLEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol
• IUPAC传统名: 1-[2-({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol
• 别名: 1-{2-[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.741708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1886007
• LogD (pH = 7.4): 1.9623071
• Log P: 2.7914913
• 摩尔折射率: 90.6393 cm^3
• 极化性: 35.039757 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.89
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6