N-(1-{[(furan-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 331430
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCc1occc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1ccco1)CSc1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c23-17(19-10-15-5-4-8-25-15)12-22-11-14(9-20-22)21-18(24)13-26-16-6-2-1-3-7-16/h1-9,11H,10,12-13H2,(H,19,23)(H,21,24)
• InChIKey: DKNWHBILKPLUIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(furan-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-(1-{[(furan-2-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• 别名: N-(1-{2-[(2-furylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.3096933
• LogD (pH = 7.4): 1.309677
• Log P: 1.3097109
• 摩尔折射率: 112.0368 cm^3
• 极化性: 37.87568 Å^3
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.486089
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 1.92
• LOG S: -4.2
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5