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

• ChemBase编号: 689967
• 分子式: C22H23FN6
• 平均质量: 390.4566232
• 单一同位素质量: 390.19682299
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1ccc(F)cc1)Cc1ccncc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cc(n(c1C)n1cnnc1)C)Cc1ccncc1
• InChI: InChI=1S/C22H23FN6/c1-17-11-21(18(2)29(17)28-15-25-26-16-28)14-27(13-20-7-9-24-10-8-20)12-19-3-5-22(23)6-4-19/h3-11,15-16H,12-14H2,1-2H3
• InChIKey: JEJFIHJOQIFYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.50734794
• LogD (pH = 7.4): 1.2229569
• Log P: 1.7645415
• 摩尔折射率: 117.394 cm^3
• 极化性: 42.054504 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.24
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7