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

• ChemBase编号: 764246
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1c(n3ncnc3)cccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccccc1n1cncn1)nc[nH]2
• InChI: InChI=1S/C20H23N7O/c1-25-9-6-16-18(23-13-22-16)20(25)7-10-26(11-8-20)19(28)15-4-2-3-5-17(15)27-14-21-12-24-27/h2-5,12-14H,6-11H2,1H3,(H,22,23)
• InChIKey: DQQLMXBFRRSZMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[2-(1,2,4-triazol-1-yl)benzoyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-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): -1.3841815
• LogD (pH = 7.4): 0.009300831
• Log P: 0.34415352
• 摩尔折射率: 108.2992 cm^3
• 极化性: 40.4908 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: -0.29
• LOG S: -3.01
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 2