1-benzyl-N,N-dimethyl-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: 419422
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)C1C3(OC(=O)C1)CCCCC3)C2)C(=O)N(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C26H32N4O4/c1-28(2)25(33)23-19-17-29(14-11-21(19)30(27-23)16-18-9-5-3-6-10-18)24(32)20-15-22(31)34-26(20)12-7-4-8-13-26/h3,5-6,9-10,20H,4,7-8,11-17H2,1-2H3
• InChIKey: GFUUYRJHZLJVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-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: 1-benzyl-N,N-dimethyl-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-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: 18.224728
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1834886
• LogD (pH = 7.4): 2.1834893
• Log P: 2.1834893
• 摩尔折射率: 138.8393 cm^3
• 极化性: 48.76812 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -4.11
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4