{[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 410865
• 分子式: C25H29N5OS
• 平均质量: 447.59566
• 单一同位素质量: 447.20928157
• SMILES: n1(c(nnc1SCC(C)C)CN(Cc1c2ncccc2ccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCC(C)C)CN(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C25H29N5OS/c1-18(2)17-32-25-28-27-23(30(25)21-11-6-12-22(14-21)31-4)16-29(3)15-20-9-5-8-19-10-7-13-26-24(19)20/h5-14,18H,15-17H2,1-4H3
• InChIKey: INXMSNJYYVCXCD-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)(quinolin-8-ylmethyl)amine
• IUPAC传统名: {[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)(quinolin-8-ylmethyl)amine
• 别名: 1-[5-(isobutylthio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-(8-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.76254
• LogD (pH = 7.4): 4.892371
• Log P: 4.967971
• 摩尔折射率: 143.115 cm^3
• 极化性: 52.806263 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: 3.75
• LOG S: -5.17
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7