{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)(oxolan-3-ylmethyl)amine

• ChemBase编号: 824856
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(CC1COCC1)C
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccc(cc1)F)CC1COCC1
• InChI: InChI=1S/C16H20FN3O/c1-20(9-12-6-7-21-11-12)10-14-8-18-19-16(14)13-2-4-15(17)5-3-13/h2-5,8,12H,6-7,9-11H2,1H3,(H,18,19)
• InChIKey: NLGMSKKBCXYWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)(oxolan-3-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)(oxolan-3-ylmethyl)amine
• 别名: 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydrofuran-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 11.596073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3413763
• LogD (pH = 7.4): 0.14825304
• Log P: 1.9475299
• 摩尔折射率: 82.1119 cm^3
• 极化性: 32.09994 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.91
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5