3-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidine-1-carbonyl}-1H-indazole

• ChemBase编号: 764295
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C22H19N5O/c28-22(21-18-3-1-2-4-19(18)25-26-21)27-12-8-17(14-27)16-7-11-24-20(13-16)15-5-9-23-10-6-15/h1-7,9-11,13,17H,8,12,14H2,(H,25,26)
• InChIKey: ZJPJQPFZMGTXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidine-1-carbonyl}-1H-indazole
• IUPAC传统名: 3-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidine-1-carbonyl}-1H-indazole
• 别名: 4-[1-(1H-indazol-3-ylcarbonyl)pyrrolidin-3-yl]-2,4'-bipyridine

理论计算性质

JChem

• Acid pKa: 10.198155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4415793
• LogD (pH = 7.4): 2.4812474
• Log P: 2.4824555
• 摩尔折射率: 107.1309 cm^3
• 极化性: 42.91241 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.66
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3