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

• ChemBase编号: 757388
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1[nH]nc(c1)CCC)CC2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)COC
• InChI: InChI=1S/C20H28N6O3/c1-3-4-14-11-16(24-23-14)19(28)25-9-6-20(7-10-25)18-15(21-13-22-18)5-8-26(20)17(27)12-29-2/h11,13H,3-10,12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: CHJGLTDEYWCFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(3-propyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1'-(5-propyl-2H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.767918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.95639694
• LogD (pH = 7.4): -0.5156154
• Log P: -0.50171274
• 摩尔折射率: 108.8723 cm^3
• 极化性: 40.75372 Å^3
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.98
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 5