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

• ChemBase编号: 838937
• 分子式: C19H24N6O4
• 平均质量: 400.43166
• 单一同位素质量: 400.18590328
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cc(n[nH]1)C(=O)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)C(=O)C)nc[nH]2
• InChI: InChI=1S/C19H24N6O4/c1-12(26)14-9-15(23-22-14)18(28)24-7-4-19(5-8-24)17-13(20-11-21-17)3-6-25(19)16(27)10-29-2/h9,11H,3-8,10H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: VOTSBFSJKMYITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-acetyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(5-acetyl-2H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1-(5-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.842862
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2911701
• LogD (pH = 7.4): -1.977985
• Log P: -1.9216722
• 摩尔折射率: 105.0837 cm^3
• 极化性: 39.118034 Å^3
• 极化表面积: 124.28 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: 6
• 质子供体: 2
• Log P: -2.53
• LOG S: -1.27
• 极化表面积: 124.28 Å^2
• 可自由旋转的化学键: 4