1-(2,3-dihydro-1H-inden-2-yl)-5-(1H-imidazol-1-ylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 865228
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(nc(n1)C1COCC1)C1Cc2c(C1)cccc2)Cn1cncc1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)Cn1cncc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H21N5O/c1-2-4-15-10-17(9-14(15)3-1)24-18(11-23-7-6-20-13-23)21-19(22-24)16-5-8-25-12-16/h1-4,6-7,13,16-17H,5,8-12H2
• InChIKey: ZCQSCFHGAXQCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-(1H-imidazol-1-ylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-(imidazol-1-ylmethyl)-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-(1H-imidazol-1-ylmethyl)-3-(tetrahydrofuran-3-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): 1.6100526
• LogD (pH = 7.4): 2.1826792
• Log P: 2.249871
• 摩尔折射率: 106.8941 cm^3
• 极化性: 35.82859 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.88
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4