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: 821039
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c2CN(C(=O)C3C4(OC(=O)C3)CCCCC4)CCc2[nH]n1)C(=O)N(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N4O4/c1-22(2)18(26)16-12-11-23(9-6-14(12)20-21-16)17(25)13-10-15(24)27-19(13)7-4-3-5-8-19/h13H,3-11H2,1-2H3,(H,20,21)
• InChIKey: KZWHCDRTBHUPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: N,N-dimethyl-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 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: 10.3172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33533257
• LogD (pH = 7.4): 0.3348277
• Log P: 0.33534005
• 摩尔折射率: 99.0107 cm^3
• 极化性: 37.47736 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.33
• LOG S: -2.1
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 2