1-{5-acetyl-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: 864864
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CCn1ncnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CCn1cncn1
• InChI: InChI=1S/C17H23N7O2/c1-13(25)24-7-2-14-16(20-11-19-14)17(24)4-8-22(9-5-17)15(26)3-6-23-12-18-10-21-23/h10-12H,2-9H2,1H3,(H,19,20)
• InChIKey: GKHDJIBSTXMDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-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-acetyl-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-acetyl-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: 12.349975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.484297
• LogD (pH = 7.4): -2.041595
• Log P: -2.0294974
• 摩尔折射率: 106.6399 cm^3
• 极化性: 35.79528 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: -1.33
• LOG S: -1.98
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 3