methyl 2-[1-(2,3-dihydro-1H-inden-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]acetate

• ChemBase编号: 847815
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n(nc(n1)C(C)C)c1cc2c(cc1)CCC2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1nc(nn1c1ccc2c(c1)CCC2)C(C)C
• InChI: InChI=1S/C17H21N3O2/c1-11(2)17-18-15(10-16(21)22-3)20(19-17)14-8-7-12-5-4-6-13(12)9-14/h7-9,11H,4-6,10H2,1-3H3
• InChIKey: WUKWLPZWXBSWQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.098113
• LogD (pH = 7.4): 4.0981274
• Log P: 4.098128
• 摩尔折射率: 85.8547 cm^3
• 极化性: 32.890247 Å^3
• 极化表面积: 57.01 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: 0
• Log P: 3.59
• LOG S: -4.45
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 5