5-methyl-1'-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 354617
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1nnn(c1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H23N7O/c1-25-10-7-16-18(22-14-21-16)20(25)8-11-26(12-9-20)19(28)17-13-27(24-23-17)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H,21,22)
• InChIKey: BOYMSXOBEXRDII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60195667
• LogD (pH = 7.4): 0.7485795
• Log P: 1.0356476
• 摩尔折射率: 107.1101 cm^3
• 极化性: 40.50135 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.42
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 2