1'-(3-methyl-1H-pyrazole-5-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 698446
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC(C)C)CC2)[nH]nc(c1)C
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)C)nc[nH]2)C
• InChI: InChI=1S/C19H28N6O/c1-13(2)11-25-7-4-15-17(21-12-20-15)19(25)5-8-24(9-6-19)18(26)16-10-14(3)22-23-16/h10,12-13H,4-9,11H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: DEVMWELGSARBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-methyl-1H-pyrazole-5-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-methyl-2H-pyrazole-3-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(3-methyl-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: 9.860519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.003951
• LogD (pH = 7.4): -0.4360076
• Log P: 0.40332776
• 摩尔折射率: 102.664 cm^3
• 极化性: 38.40066 Å^3
• 极化表面积: 80.91 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: 2
• Log P: 0.38
• LOG S: -2.12
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3