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

• ChemBase编号: 334447
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1cnc(cc1)OCC)C(=O)NC
• Canonical SMILES: CCOc1ccc(cn1)CN1CCc2c(C1)c([nH]n2)C(=O)NC
• InChI: InChI=1S/C16H21N5O2/c1-3-23-14-5-4-11(8-18-14)9-21-7-6-13-12(10-21)15(20-19-13)16(22)17-2/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,22)(H,19,20)
• InChIKey: CDMXHXRVXRRDBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.396233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26897076
• LogD (pH = 7.4): 0.5467323
• Log P: 0.5832509
• 摩尔折射率: 88.8535 cm^3
• 极化性: 32.974247 Å^3
• 极化表面积: 83.14 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: -0.65
• LOG S: -2.25
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5