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

• ChemBase编号: 398635
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1cccc3)nc[nH]2
• InChI: InChI=1S/C20H22N6O2/c1-13(27)26-9-6-16-18(22-12-21-16)20(26)7-10-25(11-8-20)19(28)17-14-4-2-3-5-15(14)23-24-17/h2-5,12H,6-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: IQFSWRMCXFKZCQ-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]ethan-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]ethanone
• 别名: 5-acetyl-1'-(1H-indazol-3-ylcarbonyl)-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): -0.5739041
• LogD (pH = 7.4): -0.13210626
• Log P: -0.119338796
• 摩尔折射率: 104.6777 cm^3
• 极化性: 40.219883 Å^3
• 极化表面积: 97.98 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: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.88
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 1