5-{1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1H-imidazol-2-yl}-1-ethyl-1H-1,2,4-triazole

• ChemBase编号: 748660
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c2n(ccn2)C[C@@H]2Oc3c(CC2)cccc3)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1C[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H19N5O/c1-2-22-17(19-12-20-22)16-18-9-10-21(16)11-14-8-7-13-5-3-4-6-15(13)23-14/h3-6,9-10,12,14H,2,7-8,11H2,1H3/t14-/m1/s1
• InChIKey: NJWIGDPFESBHTA-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1H-imidazol-2-yl}-1-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]imidazol-2-yl}-1-ethyl-1,2,4-triazole
• 别名: 5-{1-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1H-imidazol-2-yl}-1-ethyl-1H-1,2,4-triazole

理论计算性质

JChem

• 摩尔折射率: 119.9356 cm^3
• 极化性: 33.026173 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7240956
• LogD (pH = 7.4): 2.7666137
• Log P: 2.7671893

Provided by Chembridge

• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.0