5-(2-methylpropyl)-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: 728746
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1cn(nc1)C(C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1cnn(c1)C(C)C)nc[nH]2)C
• InChI: InChI=1S/C21H34N6/c1-16(2)12-26-8-5-19-20(23-15-22-19)21(26)6-9-25(10-7-21)13-18-11-24-27(14-18)17(3)4/h11,14-17H,5-10,12-13H2,1-4H3,(H,22,23)
• InChIKey: AQIXYQLEOMCRBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-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: 1'-[(1-isopropylpyrazol-4-yl)methyl]-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-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: 12.955421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6357008
• LogD (pH = 7.4): 1.0419595
• Log P: 2.0338051
• 摩尔折射率: 122.2493 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.35
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5