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

• ChemBase编号: 570763
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1cn(nc1)CC)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cnn(c1)CC)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-3-5-9-25-10-6-17-18(22-15-21-17)20(25)7-11-24(12-8-20)19(27)16-13-23-26(4-2)14-16/h13-15H,3-12H2,1-2H3,(H,21,22)
• InChIKey: GMBHBWQFVNUFMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(1-ethyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(1-ethylpyrazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3202223
• LogD (pH = 7.4): 0.2418622
• Log P: 1.0534217
• 摩尔折射率: 118.289 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.84
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5