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

• ChemBase编号: 585622
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(nc(n1)CCOC)CCc1cn(nc1)C)c1c2c(ccc1)CCC2
• Canonical SMILES: COCCc1nn(c(n1)CCc1cnn(c1)C)c1cccc2c1CCC2
• InChI: InChI=1S/C20H25N5O/c1-24-14-15(13-21-24)9-10-20-22-19(11-12-26-2)23-25(20)18-8-4-6-16-5-3-7-17(16)18/h4,6,8,13-14H,3,5,7,9-12H2,1-2H3
• InChIKey: WMFVOQPGFCGQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-4-yl)-3-(2-methoxyethyl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-4-yl)-3-(2-methoxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-4-yl)-3-(2-methoxyethyl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): 3.5241237
• LogD (pH = 7.4): 3.5244439
• Log P: 3.524448
• 摩尔折射率: 114.9192 cm^3
• 极化性: 38.985588 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.42
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7