N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 658210
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: n1(c(cc(n1)C)CNC(=O)c1sc(cc1)COC)C
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C13H17N3O2S/c1-9-6-10(16(2)15-9)7-14-13(17)12-5-4-11(19-12)8-18-3/h4-6H,7-8H2,1-3H3,(H,14,17)
• InChIKey: IXUMTRKOXSLLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.87832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1715163
• LogD (pH = 7.4): 1.1723534
• Log P: 1.1723641
• 摩尔折射率: 86.2592 cm^3
• 极化性: 28.019022 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.04
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5