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

• ChemBase编号: 428593
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1c(OC)cccc1)CC=C)C
• Canonical SMILES: C=CCN(Cc1ccccc1OC)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C20H25N5O/c1-5-10-23(12-18-8-6-7-9-20(18)26-4)13-19-11-16(2)25(17(19)3)24-14-21-22-15-24/h5-9,11,14-15H,1,10,12-13H2,2-4H3
• InChIKey: MMGWPCVRJIRTQY-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-methoxyphenyl)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}[(2-methoxyphenyl)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-(2-methoxybenzyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3762843
• LogD (pH = 7.4): 1.2901496
• Log P: 1.6886175
• 摩尔折射率: 110.3478 cm^3
• 极化性: 39.674725 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: 3.31
• LOG S: -3.58
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8