5-butyl-1'-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 859016
• 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(Cc1cn(nc1)C(C)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1cnn(c1)C(C)C)nc[nH]2
• InChI: InChI=1S/C21H34N6/c1-4-5-9-26-10-6-19-20(23-16-22-19)21(26)7-11-25(12-8-21)14-18-13-24-27(15-18)17(2)3/h13,15-17H,4-12,14H2,1-3H3,(H,22,23)
• InChIKey: SAYSAPMOXBOJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-{[1-(propan-2-yl)-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-isopropylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(1-isopropyl-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): -1.5721971
• LogD (pH = 7.4): 1.1162612
• Log P: 2.1134012
• 摩尔折射率: 122.3787 cm^3
• 极化性: 42.60148 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: 1.89
• LOG S: -2.51
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6