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

• ChemBase编号: 481103
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cn(nc1)CC)CC2
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C20H30N6O/c1-4-26-13-16(11-23-26)19(27)24-9-6-20(7-10-24)18-17(21-14-22-18)5-8-25(20)12-15(2)3/h11,13-15H,4-10,12H2,1-3H3,(H,21,22)
• InChIKey: IRCZGFNWFMYDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-ethyl-1H-pyrazole-4-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(1-ethylpyrazole-4-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-ethyl-1H-pyrazol-4-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: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5176333
• LogD (pH = 7.4): 0.05090775
• Log P: 0.9738259
• 摩尔折射率: 118.1596 cm^3
• 极化性: 40.236916 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4