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

• ChemBase编号: 576414
• 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(Cc1occc1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(Cc1ccco1)C
• InChI: InChI=1S/C17H18FN3O2/c1-21(11-14-4-3-7-23-14)10-12-9-19-20-17(12)15-6-5-13(22-2)8-16(15)18/h3-9H,10-11H2,1-2H3,(H,19,20)
• InChIKey: ARNOUFSSVMUICI-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-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)methylamine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(2-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.208091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6173914
• LogD (pH = 7.4): 2.3730648
• Log P: 3.0216527
• 摩尔折射率: 86.7354 cm^3
• 极化性: 33.758663 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