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

• ChemBase编号: 464987
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(c2c(nc(s2)N)CC)n(nc(n1)CC(=O)N)c1cc2c(cc1)CCC2
• Canonical SMILES: CCc1nc(sc1c1nc(nn1c1ccc2c(c1)CCC2)CC(=O)N)N
• InChI: InChI=1S/C18H20N6OS/c1-2-13-16(26-18(20)21-13)17-22-15(9-14(19)25)23-24(17)12-7-6-10-4-3-5-11(10)8-12/h6-8H,2-5,9H2,1H3,(H2,19,25)(H2,20,21)
• InChIKey: FMVMDEUNJNMCLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.610686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.115358
• LogD (pH = 7.4): 3.1210744
• Log P: 3.1211479
• 摩尔折射率: 112.7519 cm^3
• 极化性: 38.84981 Å^3
• 极化表面积: 112.71 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: 2
• Log P: 2.99
• LOG S: -4.44
• 极化表面积: 112.71 Å^2
• 可自由旋转的化学键: 5