5-ethyl-1'-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 427855
• 分子式: C23H30N6
• 平均质量: 390.5245
• 单一同位素质量: 390.25319499
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1c(Cn3nccc3)cccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1ccccc1Cn1cccn1)nc[nH]2
• InChI: InChI=1S/C23H30N6/c1-2-28-13-8-21-22(25-18-24-21)23(28)9-14-27(15-10-23)16-19-6-3-4-7-20(19)17-29-12-5-11-26-29/h3-7,11-12,18H,2,8-10,13-17H2,1H3,(H,24,25)
• InChIKey: QHPQJEKVZCLXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[2-(1H-pyrazol-1-ylmethyl)benzyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7320125
• LogD (pH = 7.4): 1.013356
• Log P: 2.0974002
• 摩尔折射率: 128.6989 cm^3
• 极化性: 44.83552 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: 1.73
• LOG S: -2.52
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5