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

• ChemBase编号: 468446
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1onc(n1)Cc1ccccc1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)9-15-11-16(24(3)22-15)19(25)20-12-18-21-17(23-26-18)10-14-7-5-4-6-8-14/h4-8,11,13H,9-10,12H2,1-3H3,(H,20,25)
• InChIKey: BXIZODQKLQXZTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8133752
• LogD (pH = 7.4): 2.813461
• Log P: 2.8134623
• 摩尔折射率: 111.084 cm^3
• 极化性: 36.941196 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.44
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7