2-[2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 366969
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H22N6O2/c18-14(24)10-23-9-6-19-16(23)11-4-7-22(8-5-11)17(25)15-12-2-1-3-13(12)20-21-15/h6,9,11H,1-5,7-8,10H2,(H2,18,24)(H,20,21)
• InChIKey: VTTSJLPBRRKOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-{2-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.935645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74153274
• LogD (pH = 7.4): -0.124054484
• Log P: -0.097934596
• 摩尔折射率: 93.1531 cm^3
• 极化性: 34.462185 Å^3
• 极化表面积: 109.9 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: 4
• 质子供体: 2
• Log P: -1.71
• LOG S: -1.55
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4