1,5-dimethyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1H-indazole

• ChemBase编号: 573956
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nn(c2c1cc(cc2)C)C)c1nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C18H23N5O/c1-12-4-5-15-14(10-12)17(20-23(15)3)18-19-16(21-24-18)11-13-6-8-22(2)9-7-13/h4-5,10,13H,6-9,11H2,1-3H3
• InChIKey: HQXIKSWIZWDAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1H-indazole
• IUPAC传统名: 1,5-dimethyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}indazole
• 别名: 1,5-dimethyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1291407
• LogD (pH = 7.4): 1.8387595
• Log P: 3.2976174
• 摩尔折射率: 116.6018 cm^3
• 极化性: 37.19458 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 2.8
• LOG S: -2.96
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3