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

• ChemBase编号: 706063
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)CSc1cn(c2c1cccc2)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CSc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C19H25N5S/c1-14-20-19(24(21-14)15-8-10-22(2)11-9-15)13-25-18-12-23(3)17-7-5-4-6-16(17)18/h4-7,12,15H,8-11,13H2,1-3H3
• InChIKey: JDFHMPDODOAIDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22637258
• LogD (pH = 7.4): 1.535935
• Log P: 2.7797294
• 摩尔折射率: 117.0403 cm^3
• 极化性: 41.253178 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.13
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4