3-(5-methylfuran-2-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 691817
• 分子式: C17H15N5O4
• 平均质量: 353.3321
• 单一同位素质量: 353.11240399
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C17H15N5O4/c1-11-2-3-16(26-11)14-4-15(21-20-14)17(23)22(5-12-7-24-9-18-12)6-13-8-25-10-19-13/h2-4,7-10H,5-6H2,1H3,(H,20,21)
• InChIKey: YIUYIWFMRWGGEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.653556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28367907
• LogD (pH = 7.4): 0.26099995
• Log P: 0.2839798
• 摩尔折射率: 90.3991 cm^3
• 极化性: 34.474945 Å^3
• 极化表面积: 114.19 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: 7
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.51
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 6