N-(1-{[(thiophen-3-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 478678
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1(ncc(c1)NC(=O)c1ccccc1)CC(=O)NCc1cscc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccc1)NCc1cscc1
• InChI: InChI=1S/C17H16N4O2S/c22-16(18-8-13-6-7-24-12-13)11-21-10-15(9-19-21)20-17(23)14-4-2-1-3-5-14/h1-7,9-10,12H,8,11H2,(H,18,22)(H,20,23)
• InChIKey: UASLQNXGRCTADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(thiophen-3-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: N-(1-{[(thiophen-3-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)benzamide
• 别名: N-(1-{2-oxo-2-[(3-thienylmethyl)amino]ethyl}-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.199697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8926055
• LogD (pH = 7.4): 1.8926222
• Log P: 1.8926225
• 摩尔折射率: 105.0168 cm^3
• 极化性: 34.74598 Å^3
• 极化表面积: 76.02 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: 1.8
• LOG S: -4.24
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6