N-{1-[1-(2-methanesulfonamidopropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 579833
• 分子式: C17H29N5O4S
• 平均质量: 399.50826
• 单一同位素质量: 399.19402543
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(NS(=O)(=O)C)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H29N5O4S/c1-12(20-27(5,25)26)15(23)21-10-7-13(8-11-21)22-14(6-9-18-22)19-16(24)17(2,3)4/h6,9,12-13,20H,7-8,10-11H2,1-5H3,(H,19,24)
• InChIKey: VEEUTVQZTQOGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methanesulfonamidopropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(2-methanesulfonamidopropanoyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: 2,2-dimethyl-N-(1-{1-[N-(methylsulfonyl)alanyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.146617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26021853
• LogD (pH = 7.4): -0.2608259
• Log P: -0.26013604
• 摩尔折射率: 113.4008 cm^3
• 极化性: 40.00986 Å^3
• 极化表面积: 113.4 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: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.64
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 5