3-{[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 753374
• 分子式: C15H12ClN7O2
• 平均质量: 357.75448
• 单一同位素质量: 357.07410034
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(Cc2nc(on2)C(=O)N)ccn1
• Canonical SMILES: NC(=O)c1onc(n1)Cn1ccnc1c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C15H12ClN7O2/c1-22-9-4-2-3-8(16)11(9)12(20-22)14-18-5-6-23(14)7-10-19-15(13(17)24)25-21-10/h2-6H,7H2,1H3,(H2,17,24)
• InChIKey: YMSXONHQEJSLOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[2-(4-chloro-1-methylindazol-3-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• 极化性: 34.756325 Å^3
• 极化表面积: 117.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.185852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6057429
• LogD (pH = 7.4): 1.6811376
• Log P: 1.6822499
• 摩尔折射率: 111.97 cm^3

Provided by Chembridge

• 极化表面积: 117.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.15