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

• ChemBase编号: 456591
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1cn(nc1C)CC)nc[nH]2
• InChI: InChI=1S/C21H34N6/c1-4-6-10-26-11-7-19-20(23-16-22-19)21(26)8-12-25(13-9-21)14-18-15-27(5-2)24-17(18)3/h15-16H,4-14H2,1-3H3,(H,22,23)
• InChIKey: HCMHBURFTRUFFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8737603
• LogD (pH = 7.4): 0.8162182
• Log P: 1.8281962
• 摩尔折射率: 122.5514 cm^3
• 极化性: 42.52053 Å^3
• 极化表面积: 52.98 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: 2.0
• LOG S: -2.6
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6