5-methyl-1'-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 328129
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc(n3cnnc3)ncc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccnc(c1)n1cnnc1)nc[nH]2
• InChI: InChI=1S/C19H22N8O/c1-25-7-3-15-17(22-11-21-15)19(25)4-8-26(9-5-19)18(28)14-2-6-20-16(10-14)27-12-23-24-13-27/h2,6,10-13H,3-5,7-9H2,1H3,(H,21,22)
• InChIKey: IOUFFSBKZQSNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5981684
• LogD (pH = 7.4): -1.2071741
• Log P: -0.8756474
• 摩尔折射率: 117.0846 cm^3
• 极化性: 38.963596 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.55
• LOG S: -1.95
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 2