(3S)-1-{1-methyl-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol

• ChemBase编号: 619246
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc2c(n1C)ccc(c1nc(no1)C(C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)c1onc(n1)C(C)C
• InChI: InChI=1S/C17H21N5O2/c1-10(2)15-19-16(24-20-15)11-4-5-14-13(8-11)18-17(21(14)3)22-7-6-12(23)9-22/h4-5,8,10,12,23H,6-7,9H2,1-3H3/t12-/m0/s1
• InChIKey: RCRDOHYVMJVGAF-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{1-methyl-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-methyl-1,3-benzodiazol-2-yl]pyrrolidin-3-ol
• 别名: (3S)-1-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-methyl-1H-benzimidazol-2-yl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.904736
• LogD (pH = 7.4): 3.2559233
• Log P: 3.2631993
• 摩尔折射率: 102.1695 cm^3
• 极化性: 35.631065 Å^3
• 极化表面积: 80.21 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.03
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 3