N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}oxan-4-amine

• ChemBase编号: 538770
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNC1CCOCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1)CNC1CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C22H24FN3O2/c1-27-21-7-5-20(6-8-21)26-15-17(14-24-19-9-11-28-12-10-19)22(25-26)16-3-2-4-18(23)13-16/h2-8,13,15,19,24H,9-12,14H2,1H3
• InChIKey: QCAJALZNRYHKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}oxan-4-amine
• IUPAC传统名: N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}oxan-4-amine
• 别名: N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40524992
• LogD (pH = 7.4): 1.386354
• Log P: 3.5967057
• 摩尔折射率: 107.587 cm^3
• 极化性: 43.062366 Å^3
• 极化表面积: 48.31 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: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.41
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5