1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 591887
• 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)CCn1ncnc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCn1cncn1)nc[nH]2
• InChI: InChI=1S/C18H25N7O2/c1-2-15(26)25-8-3-14-17(21-12-20-14)18(25)5-9-23(10-6-18)16(27)4-7-24-13-19-11-22-24/h11-13H,2-10H2,1H3,(H,20,21)
• InChIKey: JOYXJRUEKYKKST-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}-3-(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}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 5-propionyl-1'-[3-(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): -1.7837596
• LogD (pH = 7.4): -1.341059
• Log P: -1.3289616
• 摩尔折射率: 111.2668 cm^3
• 极化性: 37.62576 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.54
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4