2-phenyl-N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 429749
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCSCC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CCSCC1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4OS/c26-21(16-17-4-2-1-3-5-17)23-20-6-11-22-25(20)19-7-12-24(13-8-19)18-9-14-27-15-10-18/h1-6,11,18-19H,7-10,12-16H2,(H,23,26)
• InChIKey: GKXGCIBTHMEVTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-phenyl-N-{2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl}acetamide
• 别名: 2-phenyl-N-{1-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.410039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9669634
• LogD (pH = 7.4): 0.23625165
• Log P: 2.4419134
• 摩尔折射率: 123.7038 cm^3
• 极化性: 43.0773 Å^3
• 极化表面积: 50.16 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: 1.7
• LOG S: -5.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5