N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 449843
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(c(c[nH]n1)CNC1CN2CCC1CC2)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNC1CN2CCC1CC2
• InChI: InChI=1S/C18H23FN4O/c1-24-14-2-3-15(16(19)8-14)18-13(10-21-22-18)9-20-17-11-23-6-4-12(17)5-7-23/h2-3,8,10,12,17,20H,4-7,9,11H2,1H3,(H,21,22)
• InChIKey: JZHPWQJOVGMCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}quinuclidin-3-amine

理论计算性质

JChem

• Acid pKa: 14.210236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8944144
• LogD (pH = 7.4): 0.057130598
• Log P: 2.229534
• 摩尔折射率: 92.4075 cm^3
• 极化性: 36.578735 Å^3
• 极化表面积: 53.18 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: 2
• Log P: 2.28
• LOG S: -1.55
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 4