N-({1-[2-(pyrazin-2-yl)acetyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide

• ChemBase编号: 478590
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(C(=O)Cc2nccnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1n[nH]c2c1cccc2)Cc1nccnc1
• InChI: InChI=1S/C20H22N6O2/c27-18(10-15-12-21-7-8-22-15)26-9-3-4-14(13-26)11-23-20(28)19-16-5-1-2-6-17(16)24-25-19/h1-2,5-8,12,14H,3-4,9-11,13H2,(H,23,28)(H,24,25)
• InChIKey: WVXVNUKXWRRVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(pyrazin-2-yl)acetyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(pyrazin-2-yl)acetyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• 别名: N-{[1-(2-pyrazin-2-ylacetyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.228328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29709467
• LogD (pH = 7.4): 0.29093412
• Log P: 0.2971776
• 摩尔折射率: 104.1538 cm^3
• 极化性: 40.499397 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -3.02
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5