[(4-fluorophenyl)methyl]({[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 352027
• 分子式: C24H23FN4
• 平均质量: 386.4646232
• 单一同位素质量: 386.19067498
• SMILES: c1(n(c(cc1)C)c1cnccc1)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1ccc(n1c1cccnc1)C)Cc1ccncc1
• InChI: InChI=1S/C24H23FN4/c1-19-4-9-24(29(19)23-3-2-12-27-15-23)18-28(17-21-10-13-26-14-11-21)16-20-5-7-22(25)8-6-20/h2-15H,16-18H2,1H3
• InChIKey: AGGLXOHZVBGGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl]({[5-methyl-1-(pyridin-3-yl)pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl)[(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)methyl](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): 1.8680631
• LogD (pH = 7.4): 3.7330773
• Log P: 4.152027
• 摩尔折射率: 124.5081 cm^3
• 极化性: 44.180077 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.38
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7