{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(furan-3-ylmethyl)methylamine

• ChemBase编号: 473304
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(Cc1cocc1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(Cc1cocc1)C
• InChI: InChI=1S/C17H18FN3O2/c1-21(9-12-5-6-23-11-12)10-13-8-19-20-17(13)15-4-3-14(22-2)7-16(15)18/h3-8,11H,9-10H2,1-2H3,(H,19,20)
• InChIKey: NFFSNETXZYAJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(furan-3-ylmethyl)methylamine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(furan-3-ylmethyl)methylamine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(3-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.208104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70208085
• LogD (pH = 7.4): 2.4570198
• Log P: 3.1016517
• 摩尔折射率: 86.8579 cm^3
• 极化性: 33.757904 Å^3
• 极化表面积: 54.29 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: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.39
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 6