5-[1-(2,3-dihydro-1H-inden-4-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidin-2-one

• ChemBase编号: 605204
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: n1(c(nc(n1)Cc1sccc1)C1CNC(=O)CC1)c1c2c(ccc1)CCC2
• Canonical SMILES: O=C1CCC(CN1)c1nc(nn1c1cccc2c1CCC2)Cc1cccs1
• InChI: InChI=1S/C21H22N4OS/c26-20-10-9-15(13-22-20)21-23-19(12-16-6-3-11-27-16)24-25(21)18-8-2-5-14-4-1-7-17(14)18/h2-3,5-6,8,11,15H,1,4,7,9-10,12-13H2,(H,22,26)
• InChIKey: CBQIBEPRJIOVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1H-inden-4-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidin-2-one
• IUPAC传统名: 5-[2-(2,3-dihydro-1H-inden-4-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-2-one
• 别名: 5-[1-(2,3-dihydro-1H-inden-4-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 14.281005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.164945
• LogD (pH = 7.4): 4.1649604
• Log P: 4.1649604
• 摩尔折射率: 107.453 cm^3
• 极化性: 40.851784 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.97
• LOG S: -4.5
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4