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

• ChemBase编号: 787563
• 分子式: C13H16ClN3O2S
• 平均质量: 313.80304
• 单一同位素质量: 313.06517545
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)sc(cc1)Cl
• Canonical SMILES: COCCN(C(=O)c1ccc(s1)Cl)Cc1cnn(c1)C
• InChI: InChI=1S/C13H16ClN3O2S/c1-16-8-10(7-15-16)9-17(5-6-19-2)13(18)11-3-4-12(14)20-11/h3-4,7-8H,5-6,9H2,1-2H3
• InChIKey: IRCZCQCJBUTCBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0594375
• LogD (pH = 7.4): 2.059517
• Log P: 2.0595179
• 摩尔折射率: 90.3439 cm^3
• 极化性: 30.08239 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.86
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6