2-{5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 855621
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(c(nc(n1)C)C(Oc1cc2c(cc1)CCC2)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1C(Oc1ccc2c(c1)CCC2)(C)C)C
• InChI: InChI=1S/C17H21N3O3/c1-11-18-16(20(19-11)10-15(21)22)17(2,3)23-14-8-7-12-5-4-6-13(12)9-14/h7-9H,4-6,10H2,1-3H3,(H,21,22)
• InChIKey: GJZRMPWCDLBNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[1-(2,3-dihydro-1H-inden-5-yloxy)-1-methylethyl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

Provided by Chembridge

• LOG S: -3.51
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.82

JChem

• 摩尔折射率: 97.3357 cm^3
• 极化性: 32.66957 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.5236304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1781324
• LogD (pH = 7.4): -0.25957495
• Log P: 3.1508522