N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 400742
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)NCc1cn(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C19H17N5O2S/c1-26-16-4-2-3-15(7-16)24-11-13(10-21-24)9-20-19(25)18-8-17(22-23-18)14-5-6-27-12-14/h2-8,10-12H,9H2,1H3,(H,20,25)(H,22,23)
• InChIKey: RNHPDKRLFXIIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.265999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.737768
• LogD (pH = 7.4): 2.7321565
• Log P: 2.7378852
• 摩尔折射率: 104.9055 cm^3
• 极化性: 40.611725 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.34
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6