{[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 761718
• 分子式: C22H29N5OS
• 平均质量: 411.56356
• 单一同位素质量: 411.20928157
• SMILES: n1(c(nnc1SCC(C)C)CN(Cc1nc(ccc1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCC(C)C)CN(Cc1cccc(n1)C)C
• InChI: InChI=1S/C22H29N5OS/c1-16(2)15-29-22-25-24-21(27(22)19-10-7-11-20(12-19)28-5)14-26(4)13-18-9-6-8-17(3)23-18/h6-12,16H,13-15H2,1-5H3
• InChIKey: XCAZXZTXVQJZLW-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}(methyl)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: 1-[5-(isobutylthio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5777068
• LogD (pH = 7.4): 3.8017511
• Log P: 3.8054857
• 摩尔折射率: 131.1061 cm^3
• 极化性: 47.00926 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.85
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7