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

• ChemBase编号: 713894
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C18H21N5O2/c1-11(2)14-9-15(21-20-14)18(24)23(4)10-16-19-17(22-25-16)13-7-5-6-12(3)8-13/h5-9,11H,10H2,1-4H3,(H,20,21)
• InChIKey: HBROBKTWUKHLIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.71812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3588572
• LogD (pH = 7.4): 3.3569577
• Log P: 3.3589828
• 摩尔折射率: 107.2956 cm^3
• 极化性: 35.857338 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: 2.68
• LOG S: -3.96
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5