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

• ChemBase编号: 723311
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(c2nc(c3ncn(c3)C)no2)c2c(n[nH]1)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)c1onc(n1)c1ncn(c1)C
• InChI: InChI=1S/C14H16N6O/c1-8-3-4-10-9(5-8)12(18-17-10)14-16-13(19-21-14)11-6-20(2)7-15-11/h6-8H,3-5H2,1-2H3,(H,17,18)
• InChIKey: URKXKWCIEFRXSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.675489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3715534
• LogD (pH = 7.4): 2.424252
• Log P: 2.4272373
• 摩尔折射率: 99.8382 cm^3
• 极化性: 29.734491 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.93
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 2