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

• ChemBase编号: 779241
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)OC)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C18H21N5O3/c1-11(2)17-19-16(22-26-17)10-23(3)18(24)15-9-14(20-21-15)12-5-7-13(25-4)8-6-12/h5-9,11H,10H2,1-4H3,(H,20,21)
• InChIKey: LRBMXNKFLITRBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.083936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.663079
• LogD (pH = 7.4): 2.6622188
• Log P: 2.663092
• 摩尔折射率: 98.1036 cm^3
• 极化性: 37.277767 Å^3
• 极化表面积: 97.14 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: 1
• Log P: 2.14
• LOG S: -3.62
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6