5-propyl-1'-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 757225
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cc3n(nnn3)cc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccn3c(c1)nnn3)nc[nH]2
• InChI: InChI=1S/C19H24N8O/c1-2-7-26-8-4-15-17(21-13-20-15)19(26)5-10-25(11-6-19)18(28)14-3-9-27-16(12-14)22-23-24-27/h3,9,12-13H,2,4-8,10-11H2,1H3,(H,20,21)
• InChIKey: IPYVVUQAWCLPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-1'-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-propyl-1'-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-1'-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5397328
• LogD (pH = 7.4): -0.002449856
• Log P: 0.6538718
• 摩尔折射率: 118.1288 cm^3
• 极化性: 39.21738 Å^3
• 极化表面积: 95.31 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: 1
• Log P: -0.23
• LOG S: -3.09
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 3