{[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}[(4-methoxyphenyl)methyl]methylamine

• ChemBase编号: 328438
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: n1(c(nnc1SCC(C)C)CN(Cc1ccc(cc1)OC)C)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CN(Cc1nnc(n1c1cccc(c1)OC)SCC(C)C)C
• InChI: InChI=1S/C23H30N4O2S/c1-17(2)16-30-23-25-24-22(27(23)19-7-6-8-21(13-19)29-5)15-26(3)14-18-9-11-20(28-4)12-10-18/h6-13,17H,14-16H2,1-5H3
• InChIKey: ZKQWHQDVKVZSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}[(4-methoxyphenyl)methyl]methylamine
• IUPAC传统名: {[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}[(4-methoxyphenyl)methyl]methylamine
• 别名: 1-[5-(isobutylthio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-(4-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.689789
• LogD (pH = 7.4): 4.6099725
• Log P: 4.6526446
• 摩尔折射率: 135.6569 cm^3
• 极化性: 48.659325 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.61
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7