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

• ChemBase编号: 691008
• 分子式: C17H16ClN3OS
• 平均质量: 345.84644
• 单一同位素质量: 345.07026083
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1c(ccs1)Cl)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1sccc1Cl
• InChI: InChI=1S/C17H16ClN3OS/c1-11(20-17(22)16-15(18)8-9-23-16)14-10-19-21(12(14)2)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,20,22)
• InChIKey: IRJNEBYFBOSRRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.9

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.000769
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.990822
• LogD (pH = 7.4): 3.990914
• Log P: 3.9909163
• 摩尔折射率: 94.2706 cm^3
• 极化性: 35.84354 Å^3
• 极化表面积: 46.92 Å^2