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

• ChemBase编号: 613522
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(c2c(nc(s2)CC)C)n(nc(n1)CC(=O)N)C1Cc2c(C1)cccc2
• Canonical SMILES: CCc1nc(c(s1)c1nc(nn1C1Cc2c(C1)cccc2)CC(=O)N)C
• InChI: InChI=1S/C19H21N5OS/c1-3-17-21-11(2)18(26-17)19-22-16(10-15(20)25)23-24(19)14-8-12-6-4-5-7-13(12)9-14/h4-7,14H,3,8-10H2,1-2H3,(H2,20,25)
• InChIKey: ASPOPWXRQZCCMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.678448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9135647
• LogD (pH = 7.4): 2.9137866
• Log P: 2.9137895
• 摩尔折射率: 123.0268 cm^3
• 极化性: 38.72913 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.19
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5