(1S,2R)-1-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 722227
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(n(cnc1c1ccccc1)[C@@H]1[C@@H](Cc2c1cccc2)O)c1ncnn1CC
• Canonical SMILES: CCn1ncnc1c1c(ncn1[C@@H]1[C@H](O)Cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-2-27-22(23-13-25-27)21-19(15-8-4-3-5-9-15)24-14-26(21)20-17-11-7-6-10-16(17)12-18(20)28/h3-11,13-14,18,20,28H,2,12H2,1H3/t18-,20+/m1/s1
• InChIKey: YIMSYGLIXFXFCF-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-1-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (1S,2R)-1-[5-(2-ethyl-1,2,4-triazol-3-yl)-4-phenylimidazol-1-yl]-2,3-dihydro-1H-inden-2-ol
• 别名: (1S,2R)-1-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]indan-2-ol

理论计算性质

JChem

• Acid pKa: 14.278958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.315933
• LogD (pH = 7.4): 3.3478158
• Log P: 3.348241
• 摩尔折射率: 130.0338 cm^3
• 极化性: 42.767124 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.73
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 4