N-(2-oxopiperidin-3-yl)-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 478663
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: CC(c1nccn1Cc1[nH]nc(c1)C(=O)NC1CCCNC1=O)C
• InChI: InChI=1S/C16H22N6O2/c1-10(2)14-17-6-7-22(14)9-11-8-13(21-20-11)16(24)19-12-4-3-5-18-15(12)23/h6-8,10,12H,3-5,9H2,1-2H3,(H,18,23)(H,19,24)(H,20,21)
• InChIKey: IBEZJXBOHPPRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxopiperidin-3-yl)-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-(2-oxopiperidin-3-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-(2-oxopiperidin-3-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.590558
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5953471
• LogD (pH = 7.4): 0.20208152
• Log P: 0.23537591
• 摩尔折射率: 89.422 cm^3
• 极化性: 33.345043 Å^3
• 极化表面积: 104.7 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: 4
• 质子供体: 3
• Log P: -2.8
• LOG S: -0.53
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 5