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

• ChemBase编号: 373148
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(C(=O)NC(c2nc(no2)C)CC)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(c1onc(n1)C)CC)C
• InChI: InChI=1S/C14H21N5O2/c1-5-7-19-8-11(9(3)17-19)13(20)16-12(6-2)14-15-10(4)18-21-14/h8,12H,5-7H2,1-4H3,(H,16,20)
• InChIKey: WYOIXROXDCLGKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.151542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6151401
• LogD (pH = 7.4): 1.6152729
• Log P: 1.6152753
• 摩尔折射率: 90.9986 cm^3
• 极化性: 29.238865 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: 1.32
• LOG S: -2.45
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6