1-methyl-4-(5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-phenyl-1H-1,2,4-triazol-1-yl)piperidine

• ChemBase编号: 443886
• 分子式: C18H23N7S
• 平均质量: 369.48712
• 单一同位素质量: 369.17356477
• SMILES: n1n(c(nc1c1ccccc1)CSc1n(cnn1)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CSc1nncn1C)c1ccccc1
• InChI: InChI=1S/C18H23N7S/c1-23-10-8-15(9-11-23)25-16(12-26-18-21-19-13-24(18)2)20-17(22-25)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3
• InChIKey: GIOYCLVMEFCTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-phenyl-1H-1,2,4-triazol-1-yl)piperidine
• IUPAC传统名: 1-methyl-4-(5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-phenyl-1,2,4-triazol-1-yl)piperidine
• 别名: 1-methyl-4-(5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-3-phenyl-1H-1,2,4-triazol-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2419232
• LogD (pH = 7.4): 0.4689175
• Log P: 1.9242187
• 摩尔折射率: 129.3848 cm^3
• 极化性: 40.49653 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.25
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5