(1R,2S)-1-{2-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 399068
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1(c(ncc1)c1cc(Cn2ncnc2)c(cc1)OC)[C@H]1[C@H](Cc2c1cccc2)O
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)c1nccn1[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C22H21N5O2/c1-29-20-7-6-16(10-17(20)12-26-14-23-13-25-26)22-24-8-9-27(22)21-18-5-3-2-4-15(18)11-19(21)28/h2-10,13-14,19,21,28H,11-12H2,1H3/t19-,21+/m0/s1
• InChIKey: KWHVKASVQKZROE-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.021196
• LogD (pH = 7.4): 2.5847623
• Log P: 2.605158
• 摩尔折射率: 131.7193 cm^3
• 极化性: 42.0464 Å^3
• 极化表面积: 77.99 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.39
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 5