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

• ChemBase编号: 779264
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1(nc(c(c1C)CNCC1(CCNC1)O)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNCC1(O)CCNC1)C
• InChI: InChI=1S/C17H23FN4O/c1-12-16(9-20-11-17(23)7-8-19-10-17)13(2)22(21-12)15-5-3-14(18)4-6-15/h3-6,19-20,23H,7-11H2,1-2H3
• InChIKey: QSCUIDHDUZWCBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.02456
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.2088933
• LogD (pH = 7.4): -2.3332214
• Log P: 0.90851176
• 摩尔折射率: 89.0982 cm^3
• 极化性: 34.568775 Å^3
• 极化表面积: 62.11 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: 3
• Log P: 1.27
• LOG S: -1.6
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5