N-methyl-3-(5-methylfuran-2-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 418415
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H16N6O3/c1-11-6-7-15(26-11)13-9-14(22-21-13)18(25)24(2)10-16-20-17(23-27-16)12-5-3-4-8-19-12/h3-9H,10H2,1-2H3,(H,21,22)
• InChIKey: HBRHFKLFULGBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methylfuran-2-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(5-methylfuran-2-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(5-methyl-2-furyl)-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.662234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8820593
• LogD (pH = 7.4): 1.8599008
• Log P: 1.8823512
• 摩尔折射率: 108.2374 cm^3
• 极化性: 37.368088 Å^3
• 极化表面积: 113.94 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: 7
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.48
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 5