N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 462121
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(C(=O)N(C2CC(OCC2)(C)C)CC)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(s1)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H25N3O2S/c1-5-21(13-8-9-23-18(3,4)11-13)17(22)15-10-14(19-20-15)16-7-6-12(2)24-16/h6-7,10,13H,5,8-9,11H2,1-4H3,(H,19,20)
• InChIKey: BBOKDQVOBHXXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.961507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9665027
• LogD (pH = 7.4): 2.9551854
• Log P: 2.9666536
• 摩尔折射率: 97.4862 cm^3
• 极化性: 37.89008 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.65
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4