1-[1'-(1H-indazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 512569
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1cccc3)nc[nH]2
• InChI: InChI=1S/C21H24N6O2/c1-2-17(28)27-10-7-16-19(23-13-22-16)21(27)8-11-26(12-9-21)20(29)18-14-5-3-4-6-15(14)24-25-18/h3-6,13H,2,7-12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: JSHABZYFGGBWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1H-indazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(1H-indazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(1H-indazol-3-ylcarbonyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 10.195624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12663342
• LogD (pH = 7.4): 0.5684297
• Log P: 0.581197
• 摩尔折射率: 109.3046 cm^3
• 极化性: 42.059017 Å^3
• 极化表面积: 97.98 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: 2
• Log P: 0.09
• LOG S: -3.45
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2