N,N-bis(1,3-oxazol-4-ylmethyl)-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 639792
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: N(C(=O)CCCc1c[nH]nc1)(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H17N5O3/c21-15(3-1-2-12-4-18-19-5-12)20(6-13-8-22-10-16-13)7-14-9-23-11-17-14/h4-5,8-11H,1-3,6-7H2,(H,18,19)
• InChIKey: PVCWWPMXTPZDHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-4-(1H-pyrazol-4-yl)butanamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.059748016
• LogD (pH = 7.4): -0.059604157
• Log P: -0.05960227
• 摩尔折射率: 81.4702 cm^3
• 极化性: 30.633518 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.2
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 8