{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 553480
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(CC1OCCC1)CCOC
• Canonical SMILES: COCCN(Cc1c[nH]nc1c1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C18H24FN3O2/c1-23-10-8-22(13-17-3-2-9-24-17)12-15-11-20-21-18(15)14-4-6-16(19)7-5-14/h4-7,11,17H,2-3,8-10,12-13H2,1H3,(H,20,21)
• InChIKey: MCJHOWRURJUMCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)(oxolan-2-ylmethyl)amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-N-(tetrahydrofuran-2-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.501357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03385113
• LogD (pH = 7.4): 1.8046772
• Log P: 2.7662177
• 摩尔折射率: 92.5669 cm^3
• 极化性: 36.482674 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.06
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 8