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

• ChemBase编号: 610026
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCc1nc([nH]n1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCc1n[nH]c(n1)C)nc[nH]2
• InChI: InChI=1S/C19H27N7O2/c1-3-16(27)26-9-6-14-18(21-12-20-14)19(26)7-10-25(11-8-19)17(28)5-4-15-22-13(2)23-24-15/h12H,3-11H2,1-2H3,(H,20,21)(H,22,23,24)
• InChIKey: GELYKIYVLWIYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.131244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2169404
• LogD (pH = 7.4): -0.75341564
• Log P: -0.7331285
• 摩尔折射率: 105.2252 cm^3
• 极化性: 39.38077 Å^3
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.97
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 4