N-ethyl-1-[(3-methoxyphenyl)methyl]-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 315080
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: c12c(nn(c1CCN(C(=O)C1C3(OC(=O)C1)CCCCC3)C2)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)C1CC(=O)OC21CCCCC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H34N4O5/c1-3-28-25(33)24-20-17-30(26(34)21-15-23(32)36-27(21)11-5-4-6-12-27)13-10-22(20)31(29-24)16-18-8-7-9-19(14-18)35-2/h7-9,14,21H,3-6,10-13,15-17H2,1-2H3,(H,28,33)
• InChIKey: WJIKVHZVDAVZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-ethyl-1-(3-methoxybenzyl)-5-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1589491
• LogD (pH = 7.4): 2.1589499
• Log P: 2.1589499
• 摩尔折射率: 145.1544 cm^3
• 极化性: 51.304695 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.57
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 4