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

• ChemBase编号: 628023
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c1(nc2c(n1C)ccc(c1nc(no1)c1nnccc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C18H17N7O2/c1-24-15-5-4-11(9-14(15)20-18(24)25-8-6-12(26)10-25)17-21-16(23-27-17)13-3-2-7-19-22-13/h2-5,7,9,12,26H,6,8,10H2,1H3/t12-/m0/s1
• InChIKey: WXAOZSDMXDERRH-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5806617
• LogD (pH = 7.4): 1.9313731
• Log P: 1.9386338
• 摩尔折射率: 121.0892 cm^3
• 极化性: 38.70366 Å^3
• 极化表面积: 105.99 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: 7
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.66
• 极化表面积: 105.99 Å^2
• 可自由旋转的化学键: 3