[(4-fluorophenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 822200
• 分子式: C21H23FN4
• 平均质量: 350.4325232
• 单一同位素质量: 350.19067498
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C21H23FN4/c1-3-12-26-16-20(17(2)24-26)15-25(14-19-8-10-23-11-9-19)13-18-4-6-21(22)7-5-18/h3-11,16H,1,12-15H2,2H3
• InChIKey: FTJQEZJPPXADBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9013182
• LogD (pH = 7.4): 3.3766286
• Log P: 3.5790985
• 摩尔折射率: 114.543 cm^3
• 极化性: 39.162537 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.15
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8