5-ethyl-1'-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 531237
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1nnnn1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C19H24N8/c1-2-26-11-8-16-17(21-14-20-16)19(26)9-12-25(13-10-19)18-22-23-24-27(18)15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,20,21)
• InChIKey: BEVJAZQBXIDFCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(1-phenyl-1,2,3,4-tetrazol-5-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(1-phenyl-1H-tetrazol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.05886864
• LogD (pH = 7.4): 1.3995788
• Log P: 1.8333884
• 摩尔折射率: 107.477 cm^3
• 极化性: 39.76012 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.26
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 3