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

• ChemBase编号: 457820
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nn(cc1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCCC)CC1
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1ccn(n1)C)nc[nH]2
• InChI: InChI=1S/C19H28N6O/c1-3-4-9-25-11-6-15-17(21-14-20-15)19(25)7-12-24(13-8-19)18(26)16-5-10-23(2)22-16/h5,10,14H,3-4,6-9,11-13H2,1-2H3,(H,20,21)
• InChIKey: GXCSFNILQOYBNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2721658
• LogD (pH = 7.4): 0.28817278
• Log P: 1.0824641
• 摩尔折射率: 113.1684 cm^3
• 极化性: 38.402607 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: -0.05
• LOG S: -3.07
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4