{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine

• ChemBase编号: 833653
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1c(c(cn1c1ccccc1)CNCC1OCCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCC1CCCO1)c1ccccc1
• InChI: InChI=1S/C22H24FN3O2/c1-27-18-9-10-20(21(23)12-18)22-16(13-24-14-19-8-5-11-28-19)15-26(25-22)17-6-3-2-4-7-17/h2-4,6-7,9-10,12,15,19,24H,5,8,11,13-14H2,1H3
• InChIKey: NEAJVKOMDLDSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96177655
• LogD (pH = 7.4): 2.3318686
• Log P: 4.0541086
• 摩尔折射率: 107.3662 cm^3
• 极化性: 43.06874 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.71
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6