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

• ChemBase编号: 625638
• 分子式: C17H17FN4
• 平均质量: 296.3420832
• 单一同位素质量: 296.14372478
• SMILES: n1(ncc(c1)CN(Cc1ccncc1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1ccncc1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4/c1-21(11-14-6-8-19-9-7-14)12-15-10-20-22(13-15)17-4-2-16(18)3-5-17/h2-10,13H,11-12H2,1H3
• InChIKey: YVCJZUKDHLFRBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -1.02
• 极化表面积: 33.95 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7513833
• LogD (pH = 7.4): 2.3474405
• Log P: 2.6499636
• 摩尔折射率: 85.6345 cm^3
• 极化性: 32.793793 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5