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

• ChemBase编号: 332594
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1(c(ncn1)[C@H]1NC[C@@H](C1)O)c1c2c(ccc1)CCC2
• Canonical SMILES: O[C@H]1CN[C@@H](C1)c1ncnn1c1cccc2c1CCC2
• InChI: InChI=1S/C15H18N4O/c20-11-7-13(16-8-11)15-17-9-18-19(15)14-6-2-4-10-3-1-5-12(10)14/h2,4,6,9,11,13,16,20H,1,3,5,7-8H2/t11-,13+/m1/s1
• InChIKey: CFHAAADTHMILBW-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.828845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9694846
• LogD (pH = 7.4): 0.764258
• Log P: 1.4818016
• 摩尔折射率: 77.6542 cm^3
• 极化性: 29.940065 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.15
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2