5-[2-(azepan-1-yl)acetyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 604745
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12c([nH]nc2CCN(C1)C(=O)CN1CCCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C16H25N5O2/c1-17-16(23)15-12-10-21(9-6-13(12)18-19-15)14(22)11-20-7-4-2-3-5-8-20/h2-11H2,1H3,(H,17,23)(H,18,19)
• InChIKey: HHSJHLNBABMQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(azepan-1-yl)acetyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(azepan-1-yl)acetyl]-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(azepan-1-ylacetyl)-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.761167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8549497
• LogD (pH = 7.4): -1.1059457
• Log P: -0.742444
• 摩尔折射率: 89.3157 cm^3
• 极化性: 33.38023 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.01
• LOG S: -2.39
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3