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

• ChemBase编号: 527676
• 分子式: C24H27N5S
• 平均质量: 417.56968
• 单一同位素质量: 417.19871689
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2[nH]c3c(c2)cccc3)CCC1)C
• Canonical SMILES: Cn1c(SCc2ccccc2)nnc1C1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H27N5S/c1-28-23(26-27-24(28)30-17-18-8-3-2-4-9-18)20-11-7-13-29(15-20)16-21-14-19-10-5-6-12-22(19)25-21/h2-6,8-10,12,14,20,25H,7,11,13,15-17H2,1H3
• InChIKey: KSAASYAGMQMISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 2-({3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1H-indole
• 别名: 2-({3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.660725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8735323
• LogD (pH = 7.4): 3.646858
• Log P: 4.5599966
• 摩尔折射率: 126.6093 cm^3
• 极化性: 49.14485 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.95
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6