N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}acetamide

• ChemBase编号: 363579
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)C(=O)Nc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)NC(=O)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C16H21N5O2S/c1-12-11-24-16(18-12)19-14(22)15(23)21-9-3-2-5-13(21)6-10-20-8-4-7-17-20/h4,7-8,11,13H,2-3,5-6,9-10H2,1H3,(H,18,19,22)
• InChIKey: JWTQVLVLBWERHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}acetamide
• 别名: N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.936193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4848949
• LogD (pH = 7.4): 1.4838462
• Log P: 1.4850466
• 摩尔折射率: 103.2747 cm^3
• 极化性: 34.602745 Å^3
• 极化表面积: 80.12 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: 1.02
• LOG S: -2.6
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5