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

• ChemBase编号: 784187
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(c1nc(no1)C)CC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC(c1onc(n1)C)CC)C
• InChI: InChI=1S/C14H21N5O2/c1-5-7-10-8-12(19(4)17-10)13(20)16-11(6-2)14-15-9(3)18-21-14/h8,11H,5-7H2,1-4H3,(H,16,20)
• InChIKey: AWEBXEUESQEDET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.092605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7170277
• LogD (pH = 7.4): 1.7171177
• Log P: 1.7171189
• 摩尔折射率: 90.8314 cm^3
• 极化性: 29.240042 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.92
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6