ethyl 1-ethyl-5-[(4-methyl-1H-imidazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 550037
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c12c(nn(c1CCN(C2)Cc1c(nc[nH]1)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1[nH]cnc1C)CC
• InChI: InChI=1S/C16H23N5O2/c1-4-21-14-6-7-20(9-13-11(3)17-10-18-13)8-12(14)15(19-21)16(22)23-5-2/h10H,4-9H2,1-3H3,(H,17,18)
• InChIKey: DVBORCXTAFFHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-[(4-methyl-1H-imidazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-[(5-methyl-3H-imidazol-4-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-[(4-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.055409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26522967
• LogD (pH = 7.4): 0.5810844
• Log P: 0.6340084
• 摩尔折射率: 99.9885 cm^3
• 极化性: 33.29075 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.35
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3