N,5-diethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]thiophene-3-carboxamide

• ChemBase编号: 773628
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CC)cc(sc1)CC
• Canonical SMILES: CCN(C(=O)c1csc(c1)CC)Cc1cnn(c1)C
• InChI: InChI=1S/C14H19N3OS/c1-4-13-6-12(10-19-13)14(18)17(5-2)9-11-7-15-16(3)8-11/h6-8,10H,4-5,9H2,1-3H3
• InChIKey: BDJIZUQESHQDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-diethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: N,5-diethyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-3-carboxamide
• 别名: N,5-diethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]thiophene-3-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.6511705
• LogD (pH = 7.4): 2.65125
• Log P: 2.6512508
• 摩尔折射率: 89.8805 cm^3
• 极化性: 29.124678 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0

Provided by Chembridge

• Log P: 1.8
• LOG S: -2.76
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0