{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[2-(2-methoxyethyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 769806
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1(ncc(c1)CN(Cc1cnc(nc1)CCOC)C)c1ccc(cc1)F
• Canonical SMILES: COCCc1ncc(cn1)CN(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H22FN5O/c1-24(12-15-9-21-19(22-10-15)7-8-26-2)13-16-11-23-25(14-16)18-5-3-17(20)4-6-18/h3-6,9-11,14H,7-8,12-13H2,1-2H3
• InChIKey: ZNICIBVNVKHJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[2-(2-methoxyethyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: {[1-(4-fluorophenyl)pyrazol-4-yl]methyl}({[2-(2-methoxyethyl)pyrimidin-5-yl]methyl})methylamine
• 别名: 1-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90540344
• LogD (pH = 7.4): 2.1969423
• Log P: 2.3150287
• 摩尔折射率: 100.2329 cm^3
• 极化性: 38.045063 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.1
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8