1-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 687538
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)CCn1nccc1C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)CCn1nccc1C)nc[nH]2
• InChI: InChI=1S/C21H32N6O/c1-3-4-11-26-12-6-18-20(23-16-22-18)21(26)8-14-25(15-9-21)19(28)7-13-27-17(2)5-10-24-27/h5,10,16H,3-4,6-9,11-15H2,1-2H3,(H,22,23)
• InChIKey: SOGYTGWVHMBEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 5-butyl-1'-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4834331
• LogD (pH = 7.4): 0.08348036
• Log P: 0.9535882
• 摩尔折射率: 122.2179 cm^3
• 极化性: 42.287247 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.89
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6