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

• ChemBase编号: 844170
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C18H21N5O2/c1-4-9-23-12(2)16(11-20-23)18(24)19-10-14-5-7-15(8-6-14)17-21-13(3)25-22-17/h5-8,11H,4,9-10H2,1-3H3,(H,19,24)
• InChIKey: XSXMFVFAGIQEOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6968355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.43828
• LogD (pH = 7.4): 2.4383237
• Log P: 2.4383245
• 摩尔折射率: 118.4393 cm^3
• 极化性: 35.77372 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: 2.22
• LOG S: -3.57
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6