N-[3-(furan-2-amido)-4-methoxyphenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 502345
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(n[nH]c2c1CCC2)C(=O)Nc1cc(NC(=O)c2occc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccco1)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H18N4O4/c1-26-15-8-7-11(10-14(15)21-18(24)16-6-3-9-27-16)20-19(25)17-12-4-2-5-13(12)22-23-17/h3,6-10H,2,4-5H2,1H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: AJEFAGSZBIQBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-amido)-4-methoxyphenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[3-(furan-2-amido)-4-methoxyphenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[3-(2-furoylamino)-4-methoxyphenyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.847094
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5214005
• LogD (pH = 7.4): 2.5212567
• Log P: 2.5214043
• 摩尔折射率: 102.2072 cm^3
• 极化性: 36.460106 Å^3
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.28
• LOG S: -2.97
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 5