2-methoxy-1-{1'-[3-(propan-2-yl)-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: 515750
• 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)c1cc(n[nH]1)C(C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)C(C)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O3/c1-13(2)15-10-16(24-23-15)19(28)25-8-5-20(6-9-25)18-14(21-12-22-18)4-7-26(20)17(27)11-29-3/h10,12-13H,4-9,11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: HCVGBZKPCAIBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[3-(propan-2-yl)-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: 1-[1'-(5-isopropyl-2H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.721779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8579608
• LogD (pH = 7.4): -0.41740015
• Log P: -0.40329513
• 摩尔折射率: 108.8458 cm^3
• 极化性: 40.75343 Å^3
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.82
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 4