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

• ChemBase编号: 338698
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C16H17N5O2/c1-10-4-6-12(7-5-10)13-8-14(18-17-13)16(22)21(3)9-15-11(2)19-23-20-15/h4-8H,9H2,1-3H3,(H,17,18)
• InChIKey: GOMOUWSTFYOYFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.067605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5680677
• LogD (pH = 7.4): 1.5671711
• Log P: 1.5680809
• 摩尔折射率: 87.3526 cm^3
• 极化性: 32.838455 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.49
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4