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

• ChemBase编号: 537014
• 分子式: C24H23FN4
• 平均质量: 386.4646232
• 单一同位素质量: 386.19067498
• SMILES: n1(nccc1)Cc1c(CN(Cc2ccc(F)cc2)Cc2ccncc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1ccccc1Cn1cccn1)Cc1ccncc1
• InChI: InChI=1S/C24H23FN4/c25-24-8-6-20(7-9-24)16-28(17-21-10-13-26-14-11-21)18-22-4-1-2-5-23(22)19-29-15-3-12-27-29/h1-15H,16-19H2
• InChIKey: XBNBHKRHLULNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl]({[2-(pyrazol-1-ylmethyl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl)[2-(1H-pyrazol-1-ylmethyl)benzyl](pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0928457
• LogD (pH = 7.4): 3.8396306
• Log P: 4.4409513
• 摩尔折射率: 125.4014 cm^3
• 极化性: 43.479385 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: 3.89
• LOG S: -3.03
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8