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

• ChemBase编号: 403429
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c12c(nn(c1CCN(C2)CCN1CCOCC1)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CCN1CCOCC1)CC2)CC
• InChI: InChI=1S/C23H33N5O3/c1-3-28-21-8-9-27(11-10-26-12-14-31-15-13-26)17-20(21)22(25-28)23(29)24-16-18-4-6-19(30-2)7-5-18/h4-7H,3,8-17H2,1-2H3,(H,24,29)
• InChIKey: XFJDJRXCFKSLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-[2-(morpholin-4-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-ethyl-N-(4-methoxybenzyl)-5-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.107051
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80128294
• LogD (pH = 7.4): 0.86679417
• Log P: 1.2576114
• 摩尔折射率: 133.3227 cm^3
• 极化性: 46.317616 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.55
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6