3-ethyl-4-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 696025
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(C(=O)N(Cc2ncoc2)Cc2ncoc2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C15H17N5O3/c1-3-13-10(2)14(19-18-13)15(21)20(4-11-6-22-8-16-11)5-12-7-23-9-17-12/h6-9H,3-5H2,1-2H3,(H,18,19)
• InChIKey: VHJTWUZTPBZVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-4-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-4-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.657428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33631006
• LogD (pH = 7.4): 0.3363987
• Log P: 0.33642355
• 摩尔折射率: 82.3539 cm^3
• 极化性: 30.288595 Å^3
• 极化表面积: 101.05 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: -0.91
• LOG S: -2.03
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6