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

• ChemBase编号: 784312
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H19N5O2/c1-3-9-22-12(2)14(10-19-22)16(23)18-11-15-20-21-17(24-15)13-7-5-4-6-8-13/h4-8,10H,3,9,11H2,1-2H3,(H,18,23)
• InChIKey: OXWNNSWTCPQURE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.350863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.358119
• LogD (pH = 7.4): 1.3581624
• Log P: 1.3581635
• 摩尔折射率: 113.3256 cm^3
• 极化性: 34.019333 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: 0.9
• LOG S: -2.34
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6