5-methoxy-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-indazole

• ChemBase编号: 544366
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-4-3-7-21-18(14)13-24-8-10-25(11-9-24)20(26)19-16-12-15(27-2)5-6-17(16)22-23-19/h3-7,12H,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: MOKLIYBIDSOQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-indazole
• IUPAC传统名: 5-methoxy-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-indazole
• 别名: 5-methoxy-3-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.399716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2966906
• LogD (pH = 7.4): 1.7601098
• Log P: 1.7712927
• 摩尔折射率: 104.0609 cm^3
• 极化性: 40.4645 Å^3
• 极化表面积: 74.35 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: 0.17
• LOG S: -2.02
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4