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

• ChemBase编号: 367762
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)Cc1nc(n[nH]1)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)Cc1[nH]nc(n1)C)nc[nH]2
• InChI: InChI=1S/C19H29N7O/c1-3-4-8-26-9-5-15-18(21-13-20-15)19(26)6-10-25(11-7-19)17(27)12-16-22-14(2)23-24-16/h13H,3-12H2,1-2H3,(H,20,21)(H,22,23,24)
• InChIKey: YGVMTCOORGWTJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.941347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9133658
• LogD (pH = 7.4): -0.2805719
• Log P: 0.1756223
• 摩尔折射率: 105.6515 cm^3
• 极化性: 39.57799 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.71
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5