1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-indazol-1-yl)ethan-1-one

• ChemBase编号: 412576
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)Cn1ncc3c1cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)Cn1ncc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C21H26N6O/c1-2-26-10-7-17-20(23-15-22-17)21(26)8-11-25(12-9-21)19(28)14-27-18-6-4-3-5-16(18)13-24-27/h3-6,13,15H,2,7-12,14H2,1H3,(H,22,23)
• InChIKey: WRLAUAHPSJEREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-indazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(indazol-1-yl)ethanone
• 别名: 5-ethyl-1'-(1H-indazol-1-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4209075
• LogD (pH = 7.4): 0.06826449
• Log P: 0.568801
• 摩尔折射率: 119.5715 cm^3
• 极化性: 42.501392 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.72
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3