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

• ChemBase编号: 505139
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CCc1nc([nH]n1)N)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H24N8O2/c1-11(26)25-7-4-12-15(20-10-19-12)17(25)5-8-24(9-6-17)14(27)3-2-13-21-16(18)23-22-13/h10H,2-9H2,1H3,(H,19,20)(H3,18,21,22,23)
• InChIKey: FBQPGDWSHBLHKE-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-(5-amino-1H-1,2,4-triazol-3-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-(5-amino-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-[3-(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-3-oxopropyl]-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.455806
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.198052
• LogD (pH = 7.4): -1.7315493
• Log P: -1.6829964
• 摩尔折射率: 100.3313 cm^3
• 极化性: 36.949375 Å^3
• 极化表面积: 136.89 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: 3
• Log P: -1.46
• LOG S: -1.98
• 极化表面积: 136.89 Å^2
• 可自由旋转的化学键: 3