2-[2-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 415910
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C17H23N7O2/c18-13(25)11-23-10-6-19-15(23)12-4-8-22(9-5-12)17(26)16-21-20-14-3-1-2-7-24(14)16/h6,10,12H,1-5,7-9,11H2,(H2,18,25)
• InChIKey: JVGLZADUWOKOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-{2-[1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.523326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8864765
• LogD (pH = 7.4): -1.268933
• Log P: -1.2428125
• 摩尔折射率: 96.4069 cm^3
• 极化性: 35.460133 Å^3
• 极化表面积: 111.93 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: 1
• Log P: -1.92
• LOG S: -1.48
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 4