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

• ChemBase编号: 640835
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(CC2)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1cccc(c1)Cn1cccn1)nc[nH]2
• InChI: InChI=1S/C22H28N6/c1-26-11-6-20-21(24-17-23-20)22(26)7-12-27(13-8-22)15-18-4-2-5-19(14-18)16-28-10-3-9-25-28/h2-5,9-10,14,17H,6-8,11-13,15-16H2,1H3,(H,23,24)
• InChIKey: PMJYWYILWPUATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[3-(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: 12.95564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3214164
• LogD (pH = 7.4): 0.5223591
• Log P: 1.7405922
• 摩尔折射率: 123.9503 cm^3
• 极化性: 42.991074 Å^3
• 极化表面积: 52.98 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: 1.03
• LOG S: -1.82
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4