3-{2-[3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 596315
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(c2ncn(c2)C)nc(on1)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: Cn1cnc(c1)c1noc(n1)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H18N6O/c1-21-8-13(16-9-21)15-17-14(22-20-15)7-6-12-10-4-2-3-5-11(10)18-19-12/h8-9H,2-7H2,1H3,(H,18,19)
• InChIKey: WOOWXTSFEKSVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-{2-[3-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-2H-indazole
• 别名: 3-{2-[3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 16.169924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2985718
• LogD (pH = 7.4): 2.3556032
• Log P: 2.3563838
• 摩尔折射率: 94.1056 cm^3
• 极化性: 30.740316 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.14
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4