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

• ChemBase编号: 827022
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: n1(ncc(c1)CN(CC1COCC1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1cnn(c1)c1ccc(cc1)F)CC1COCC1
• InChI: InChI=1S/C16H20FN3O/c1-19(9-13-6-7-21-12-13)10-14-8-18-20(11-14)16-4-2-15(17)3-5-16/h2-5,8,11,13H,6-7,9-10,12H2,1H3
• InChIKey: QDHLPKNJSQKRRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.86216503
• LogD (pH = 7.4): 0.84371316
• Log P: 2.161938
• 摩尔折射率: 81.7725 cm^3
• 极化性: 31.430319 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: 1.93
• LOG S: -1.95
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5