N-(2-methoxyethyl)-3-(5-methylthiophen-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 508897
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccc(s1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H21N3O2S2/c1-12-4-6-14(24-12)11-21(8-9-23-3)18(22)16-10-15(19-20-16)17-7-5-13(2)25-17/h4-7,10H,8-9,11H2,1-3H3,(H,19,20)
• InChIKey: IOESORQSUOOREG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.957241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1875954
• LogD (pH = 7.4): 4.176168
• Log P: 4.1877475
• 摩尔折射率: 102.8074 cm^3
• 极化性: 39.42712 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.05
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7