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

• ChemBase编号: 369736
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: n1(ncc(c1)CN(CC1OCCCC1)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1ccccc1F)CC1CCCCO1
• InChI: InChI=1S/C17H22FN3O/c1-20(13-15-6-4-5-9-22-15)11-14-10-19-21(12-14)17-8-3-2-7-16(17)18/h2-3,7-8,10,12,15H,4-6,9,11,13H2,1H3
• InChIKey: MWSODDQIUIPXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2-fluorophenyl)pyrazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73179483
• LogD (pH = 7.4): 2.4620085
• Log P: 3.0063207
• 摩尔折射率: 86.0345 cm^3
• 极化性: 33.278763 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 2.9
• LOG S: -2.88
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5