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

• ChemBase编号: 762079
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H19N5O4/c1-25-12-5-2-4-11(8-12)13-9-14(22-21-13)17(24)19-10-16-20-18(27-23-16)15-6-3-7-26-15/h2,4-5,8-9,15H,3,6-7,10H2,1H3,(H,19,24)(H,21,22)
• InChIKey: XSQBDVYZPKQPOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.353319
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5620126
• LogD (pH = 7.4): 1.5574156
• Log P: 1.5620888
• 摩尔折射率: 97.7452 cm^3
• 极化性: 37.357876 Å^3
• 极化表面积: 115.16 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: 7
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.75
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 6