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

• ChemBase编号: 749663
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1noc(n1)Cc1cccs1)C
• InChI: InChI=1S/C16H19N5O2S/c1-3-5-11-8-13(21(2)19-11)16(22)17-10-14-18-15(23-20-14)9-12-6-4-7-24-12/h4,6-8H,3,5,9-10H2,1-2H3,(H,17,22)
• InChIKey: AVBXAFMXLNSOOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.032204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.416537
• LogD (pH = 7.4): 2.4166276
• Log P: 2.4166288
• 摩尔折射率: 103.4253 cm^3
• 极化性: 33.827335 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: 1.28
• LOG S: -2.81
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7