5-propyl-1'-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 580516
• 分子式: C23H30N6
• 平均质量: 390.5245
• 单一同位素质量: 390.25319499
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(CC2)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1cccc(c1)n1cccn1)nc[nH]2
• InChI: InChI=1S/C23H30N6/c1-2-11-28-13-7-21-22(25-18-24-21)23(28)8-14-27(15-9-23)17-19-5-3-6-20(16-19)29-12-4-10-26-29/h3-6,10,12,16,18H,2,7-9,11,13-15,17H2,1H3,(H,24,25)
• InChIKey: IYDIDFMPWXYPOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2515708
• LogD (pH = 7.4): 1.4631474
• Log P: 2.553408
• 摩尔折射率: 118.0686 cm^3
• 极化性: 45.607487 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: 2.42
• LOG S: -3.11
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5