2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 781162
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(c(nc(n1)CC(=O)N)CCc1c(ncs1)C)c1cc2c(cc1)CCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCc1scnc1C)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H21N5OS/c1-12-16(26-11-21-12)7-8-19-22-18(10-17(20)25)23-24(19)15-6-5-13-3-2-4-14(13)9-15/h5-6,9,11H,2-4,7-8,10H2,1H3,(H2,20,25)
• InChIKey: DXKOBZPDBYYGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1H-inden-5-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.432056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.187856
• LogD (pH = 7.4): 3.18967
• Log P: 3.1896932
• 摩尔折射率: 102.7673 cm^3
• 极化性: 38.707966 Å^3
• 极化表面积: 86.69 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: 2.52
• LOG S: -4.03
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6