3-(3-methoxyphenyl)-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 342924
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C18H18N4O4/c1-19-18(24)16-7-6-13(26-16)10-20-17(23)15-9-14(21-22-15)11-4-3-5-12(8-11)25-2/h3-9H,10H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: BMXLJJNEDIDDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-({5-[(methylamino)carbonyl]-2-furyl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.09
• LOG S: -3.17
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 3
• LogD (pH = 5.5): 0.92611253
• LogD (pH = 7.4): 0.92150974
• Log P: 0.92618895
• 摩尔折射率: 95.6815 cm^3
• 极化性: 36.444855 Å^3
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.354419
• 质子受体: 4