3-acetyl-N-[cyclohexyl(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 370293
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC(c1sccc1)C1CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NC(c1cccs1)C1CCCCC1
• InChI: InChI=1S/C17H21N3O2S/c1-11(21)13-10-14(20-19-13)17(22)18-16(15-8-5-9-23-15)12-6-3-2-4-7-12/h5,8-10,12,16H,2-4,6-7H2,1H3,(H,18,22)(H,19,20)
• InChIKey: ZBCBVMKIDHNRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-[cyclohexyl(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-[cyclohexyl(thiophen-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-[cyclohexyl(2-thienyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.857884
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0247953
• LogD (pH = 7.4): 2.900505
• Log P: 3.02665
• 摩尔折射率: 90.5465 cm^3
• 极化性: 34.161118 Å^3

Provided by Chembridge

• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.43