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

• ChemBase编号: 692228
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H16N4O4/c1-25-14-5-2-4-12(8-14)15-10-16(22-21-15)19(24)20-11-13-9-18(27-23-13)17-6-3-7-26-17/h2-10H,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: RKSYMTLLOPORIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.354807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9450388
• LogD (pH = 7.4): 1.9404402
• Log P: 1.9451152
• 摩尔折射率: 97.7624 cm^3
• 极化性: 38.69301 Å^3
• 极化表面积: 106.18 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: 6
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.94
• 极化表面积: 106.18 Å^2
• 可自由旋转的化学键: 6