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

• ChemBase编号: 776551
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1ccc(F)cc1)CC=C)C
• Canonical SMILES: C=CCN(Cc1cc(n(c1C)n1cnnc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN5/c1-4-9-23(11-17-5-7-19(20)8-6-17)12-18-10-15(2)25(16(18)3)24-13-21-22-14-24/h4-8,10,13-14H,1,9,11-12H2,2-3H3
• InChIKey: JXUMLAHKNFIABW-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](prop-2-en-1-yl)amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}[(4-fluorophenyl)methyl]prop-2-en-1-ylamine
• 别名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-N-(4-fluorobenzyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49076635
• LogD (pH = 7.4): 1.2748057
• Log P: 1.9889907
• 摩尔折射率: 104.101 cm^3
• 极化性: 36.80317 Å^3
• 极化表面积: 38.88 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: 3.53
• LOG S: -3.68
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7