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

• ChemBase编号: 719731
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1ccc(cc1)C)CCOC)C
• Canonical SMILES: COCCN(Cc1cc(n(c1C)n1cnnc1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H27N5O/c1-16-5-7-19(8-6-16)12-23(9-10-26-4)13-20-11-17(2)25(18(20)3)24-14-21-22-15-24/h5-8,11,14-15H,9-10,12-13H2,1-4H3
• InChIKey: YDEMWLOETQXMIW-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}(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• 别名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2-methoxy-N-(4-methylbenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2790602
• LogD (pH = 7.4): 0.47517678
• Log P: 1.5814848
• 摩尔折射率: 110.8066 cm^3
• 极化性: 39.853268 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.48
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8