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

• ChemBase编号: 484112
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H15N5O3/c1-11-7-8-15(25-11)13-9-14(21-20-13)17(24)19-10-16-22-23-18(26-16)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: FXJHETLDEDYGJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.687974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3682044
• LogD (pH = 7.4): 1.3472072
• Log P: 1.3684804
• 摩尔折射率: 105.8696 cm^3
• 极化性: 36.398678 Å^3
• 极化表面积: 109.84 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: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.26
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 5