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

• ChemBase编号: 557249
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1c(nn(c1)C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cn(nc1C)C)nc[nH]2
• InChI: InChI=1S/C19H28N6O/c1-4-17(26)25-8-5-16-18(21-13-20-16)19(25)6-9-24(10-7-19)12-15-11-23(3)22-14(15)2/h11,13H,4-10,12H2,1-3H3,(H,20,21)
• InChIKey: JDEQIOCYFQDXES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3499975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5759275
• LogD (pH = 7.4): -0.6058685
• Log P: 0.07491942
• 摩尔折射率: 112.8273 cm^3
• 极化性: 38.60006 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3
• 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: 3