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

• ChemBase编号: 711952
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1cn(nc1)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cnn(c1)C)nc[nH]2
• InChI: InChI=1S/C19H28N6O/c1-3-4-8-25-9-5-16-17(21-14-20-16)19(25)6-10-24(11-7-19)18(26)15-12-22-23(2)13-15/h12-14H,3-11H2,1-2H3,(H,20,21)
• InChIKey: VIVKRGWEMXEEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(1-methyl-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-methylpyrazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(1-methyl-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): -1.6772546
• LogD (pH = 7.4): -0.115149975
• Log P: 0.6966137
• 摩尔折射率: 113.5404 cm^3
• 极化性: 38.39855 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: 0.57
• LOG S: -2.29
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4