5-methyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-indazole

• ChemBase编号: 764632
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H16N4O/c1-11-5-6-15-13(8-11)16(20-19-15)17(22)21-9-12(10-21)14-4-2-3-7-18-14/h2-8,12H,9-10H2,1H3,(H,19,20)
• InChIKey: UTQFHYLZFJGVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-indazole
• IUPAC传统名: 5-methyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-indazole
• 别名: 5-methyl-3-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.388015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.06667
• LogD (pH = 7.4): 2.0987818
• Log P: 2.0996494
• 摩尔折射率: 84.3349 cm^3
• 极化性: 32.741875 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -1.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2