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

• ChemBase编号: 703490
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(c1n[nH]c(c1)c1ccccc1)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C18H15N5O3/c24-18(17-6-16(21-22-17)13-4-2-1-3-5-13)23(7-14-9-25-11-19-14)8-15-10-26-12-20-15/h1-6,9-12H,7-8H2,(H,21,22)
• InChIKey: LCDWZPQGKQNXSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0241556
• LogD (pH = 7.4): 1.0231711
• Log P: 1.0241718
• 摩尔折射率: 92.8585 cm^3
• 极化性: 35.76232 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: -0.45
• LOG S: -2.67
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6