N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 381650
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: n1c(noc1CNC(=O)c1n[nH]cc1)Cc1ccccc1
• Canonical SMILES: O=C(c1n[nH]cc1)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C14H13N5O2/c20-14(11-6-7-16-18-11)15-9-13-17-12(19-21-13)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,15,20)(H,16,18)
• InChIKey: WSNRKEMORIPGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.407442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.711438
• LogD (pH = 7.4): 1.7072804
• Log P: 1.7114931
• 摩尔折射率: 77.2505 cm^3
• 极化性: 27.932957 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -3.61
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5