1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 853728
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(n[nH]c(c1)C1CC1)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C1CC1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C15H19N5O/c21-15(13-9-12(18-19-13)10-1-2-10)20-7-3-11(4-8-20)14-16-5-6-17-14/h5-6,9-11H,1-4,7-8H2,(H,16,17)(H,18,19)
• InChIKey: DYSHICNZDDZGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• 别名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)carbonyl]-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.261812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09063306
• LogD (pH = 7.4): 0.81307244
• Log P: 0.85890007
• 摩尔折射率: 79.78 cm^3
• 极化性: 29.607094 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.71
• LOG S: -1.99
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3