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

• ChemBase编号: 861709
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1c(n(nc1)CC=C)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1cnn(c1C)CC=C)nc[nH]2
• InChI: InChI=1S/C22H34N6/c1-4-6-11-27-12-7-20-21(24-17-23-20)22(27)8-13-26(14-9-22)16-19-15-25-28(10-5-2)18(19)3/h5,15,17H,2,4,6-14,16H2,1,3H3,(H,23,24)
• InChIKey: RAVTWVOUZKUNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-{[5-methyl-1-(prop-2-en-1-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'-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-butyl-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): -1.4358693
• LogD (pH = 7.4): 1.2545093
• Log P: 2.2708292
• 摩尔折射率: 127.5237 cm^3
• 极化性: 44.20716 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.94
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7