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

• ChemBase编号: 648634
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)N(Cc2nc(on2)C(C)C)C)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C18H21N5O2/c1-11(2)17-20-15(22-25-17)10-23(4)18(24)14-9-19-21-16(14)13-7-5-6-12(3)8-13/h5-9,11H,10H2,1-4H3,(H,19,21)
• InChIKey: LMVAJBQRFIWPQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.788908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4833264
• LogD (pH = 7.4): 3.483179
• Log P: 3.4833553
• 摩尔折射率: 96.8041 cm^3
• 极化性: 36.517693 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.03
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5