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

• ChemBase编号: 831335
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC(C)C)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C20H30N6O/c1-4-15-11-17(24-23-15)19(27)25-9-6-20(7-10-25)18-16(21-13-22-18)5-8-26(20)12-14(2)3/h11,13-14H,4-10,12H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: AHVHHYWDMZCCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-ethyl-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-ethyl-2H-pyrazole-3-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.799818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3030087
• LogD (pH = 7.4): 0.26468292
• Log P: 1.0958751
• 摩尔折射率: 107.2909 cm^3
• 极化性: 40.23885 Å^3
• 极化表面积: 80.91 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: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.68
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4