1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 701364
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1cn(nc1)CC)CC2
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C20H32N6/c1-4-26-14-17(11-23-26)13-24-9-6-20(7-10-24)19-18(21-15-22-19)5-8-25(20)12-16(2)3/h11,14-16H,4-10,12-13H2,1-3H3,(H,21,22)
• InChIKey: UPRQYCUSEIWXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(1-ethylpyrazol-4-yl)methyl]-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.079344
• LogD (pH = 7.4): 0.5983591
• Log P: 1.6172302
• 摩尔折射率: 117.8305 cm^3
• 极化性: 40.75836 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: 1.35
• LOG S: -1.94
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5