N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}thiophene-3-carboxamide

• ChemBase编号: 857315
• 分子式: C16H15N3OS
• 平均质量: 297.3748
• 单一同位素质量: 297.09358312
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)cscc1
• Canonical SMILES: CN(C(=O)c1cscc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H15N3OS/c1-18(16(20)14-7-10-21-12-14)11-13-3-5-15(6-4-13)19-9-2-8-17-19/h2-10,12H,11H2,1H3
• InChIKey: XRZILSXQOFQZIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}thiophene-3-carboxamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8619146
• LogD (pH = 7.4): 2.8619711
• Log P: 2.8619719
• 摩尔折射率: 85.0099 cm^3
• 极化性: 32.169674 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.27
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4