N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}thiophene-3-carboxamide

• ChemBase编号: 817579
• 分子式: C21H19N3OS
• 平均质量: 361.46006
• 单一同位素质量: 361.12488324
• SMILES: n1(c(c(cn1)C(NC(=O)c1cscc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NC(=O)c1cscc1
• InChI: InChI=1S/C21H19N3OS/c1-14(23-21(25)17-10-11-26-13-17)19-12-22-24(15(19)2)20-9-5-7-16-6-3-4-8-18(16)20/h3-14H,1-2H3,(H,23,25)
• InChIKey: LBRBGVQMUICXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}thiophene-3-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}thiophene-3-carboxamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.955355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.243816
• LogD (pH = 7.4): 4.2439075
• Log P: 4.243909
• 摩尔折射率: 106.1319 cm^3
• 极化性: 41.463875 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.42
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4