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

• ChemBase编号: 863882
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(c1[nH]nc(c1C)c1ccccc1)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C19H17N5O3/c1-13-17(14-5-3-2-4-6-14)22-23-18(13)19(25)24(7-15-9-26-11-20-15)8-16-10-27-12-21-16/h2-6,9-12H,7-8H2,1H3,(H,22,23)
• InChIKey: SDLSFJHHOGFZTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.662732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5375713
• LogD (pH = 7.4): 1.5373616
• Log P: 1.5375932
• 摩尔折射率: 97.8997 cm^3
• 极化性: 37.52827 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: 0.01
• LOG S: -3.17
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6