N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 546504
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H25N3O3/c21-16(14-12-18-20-7-2-1-3-15(14)20)19-13-4-8-23-17(11-13)5-9-22-10-6-17/h12-13H,1-11H2,(H,19,21)
• InChIKey: ONTMRXNJHYYRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.823065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.014644174
• LogD (pH = 7.4): 0.014682011
• Log P: 0.01468264
• 摩尔折射率: 98.3202 cm^3
• 极化性: 32.99951 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -3.44
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 2