5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 739592
• 分子式: C11H12ClN3OS
• 平均质量: 269.75048
• 单一同位素质量: 269.0389607
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C11H12ClN3OS/c1-6-8(7(2)15-14-6)5-13-11(16)9-3-4-10(12)17-9/h3-4H,5H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: XYWVFJPJDQMTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
• 别名: 5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.507789
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0872457
• LogD (pH = 7.4): 2.0900369
• Log P: 2.0900729
• 摩尔折射率: 68.9289 cm^3
• 极化性: 25.615572 Å^3

Provided by Chembridge

• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.47