1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 419800
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2CCC3(c4c(CC3O)cccc4)CC2)c2n(nc1)CCCC2
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1cnn3c1CCCC3)cccc2
• InChI: InChI=1S/C21H25N3O2/c25-19-13-15-5-1-2-6-17(15)21(19)8-11-23(12-9-21)20(26)16-14-22-24-10-4-3-7-18(16)24/h1-2,5-6,14,19,25H,3-4,7-13H2
• InChIKey: ADGDLIJMJGTWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7823005
• LogD (pH = 7.4): 1.782338
• Log P: 1.7823385
• 摩尔折射率: 112.3915 cm^3
• 极化性: 38.021496 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.27
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 1