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

• ChemBase编号: 645640
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1n(c(nc1C1CC1)CCc1cn(nc1)C)c1cc2c(cc1)CCC2
• Canonical SMILES: Cn1ncc(c1)CCc1nc(nn1c1ccc2c(c1)CCC2)C1CC1
• InChI: InChI=1S/C20H23N5/c1-24-13-14(12-21-24)5-10-19-22-20(16-6-7-16)23-25(19)18-9-8-15-3-2-4-17(15)11-18/h8-9,11-13,16H,2-7,10H2,1H3
• InChIKey: MZLPKCUSOYXBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,3-dihydro-1H-inden-5-yl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2,3-dihydro-1H-inden-5-yl)-5-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2,3-dihydro-1H-inden-5-yl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2781124
• LogD (pH = 7.4): 4.2784305
• Log P: 4.2784343
• 摩尔折射率: 111.1656 cm^3
• 极化性: 37.567093 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.25
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5