1-ethyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 636032
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1CCCN(C1)S(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H28N4O3S/c1-5-20-15(9-14(18-20)12(2)3)16(21)17-10-13-7-6-8-19(11-13)24(4,22)23/h9,12-13H,5-8,10-11H2,1-4H3,(H,17,21)
• InChIKey: UWJGXWDHVQOYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.411881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37794846
• LogD (pH = 7.4): 0.37801942
• Log P: 0.37802035
• 摩尔折射率: 105.398 cm^3
• 极化性: 36.556335 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.81
• LOG S: -2.49
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5