3-(1-methyl-1H-imidazole-2-carbonyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine

• ChemBase编号: 458745
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(C(=O)c3n(ccn3)C)CCC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H17N7O2/c1-21-8-6-17-15(21)14(24)11-3-2-7-22(9-11)16(25)12-4-5-13-18-19-20-23(13)10-12/h4-6,8,10-11H,2-3,7,9H2,1H3
• InChIKey: UYZLIIKKLKAEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.689786
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.550742
• LogD (pH = 7.4): 0.5667247
• Log P: 0.5669331
• 摩尔折射率: 102.3963 cm^3
• 极化性: 33.0189 Å^3
• 极化表面积: 98.28 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: 6
• 质子供体: 0
• Log P: -1.49
• LOG S: -1.71
• 极化表面积: 98.28 Å^2
• 可自由旋转的化学键: 3