1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 393050
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)C(n1ncnc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(n1cncn1)C)nc[nH]2
• InChI: InChI=1S/C18H25N7O2/c1-3-15(26)24-7-4-14-16(21-11-20-14)18(24)5-8-23(9-6-18)17(27)13(2)25-12-19-10-22-25/h10-13H,3-9H2,1-2H3,(H,20,21)
• InChIKey: RKPCIRZTEUGHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 5-propionyl-1'-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4519565
• LogD (pH = 7.4): -1.0093069
• Log P: -0.9972101
• 摩尔折射率: 111.0613 cm^3
• 极化性: 37.625294 Å^3
• 极化表面积: 100.01 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: -0.61
• LOG S: -2.7
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 3