1-(2,3-dihydro-1H-inden-2-yl)-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1H-1,2,4-triazole

• ChemBase编号: 525254
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c2n(C3Cc4c(C3)cccc4)ncn2)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1c1ncnn1C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H23N5O/c1-3-25-9-8-23-18(10-14(2)22-23)19-20-13-21-24(19)17-11-15-6-4-5-7-16(15)12-17/h4-7,10,13,17H,3,8-9,11-12H2,1-2H3
• InChIKey: KRAWUUGTNJHZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6409833
• LogD (pH = 7.4): 2.6412072
• Log P: 2.64121
• 摩尔折射率: 130.749 cm^3
• 极化性: 37.22294 Å^3
• 极化表面积: 57.76 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: 0
• Log P: 2.65
• LOG S: -3.92
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6