1'-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 827058
• 分子式: C18H27ClN6
• 平均质量: 362.90018
• 单一同位素质量: 362.19857257
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cl)C
• InChI: InChI=1S/C18H27ClN6/c1-4-14-13(17(19)24(3)22-14)11-25-9-6-18(7-10-25)16-15(20-12-21-16)5-8-23(18)2/h12H,4-11H2,1-3H3,(H,20,21)
• InChIKey: DXHBNLQLLWQZIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.3
• LOG S: -1.95
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 113.362 cm^3
• 极化性: 38.904064 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.955635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6966877
• LogD (pH = 7.4): 0.11276801
• Log P: 1.1670804