3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 402735
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C16H19N5O2S/c1-10-11(2)19-20-13(10)5-6-15(22)17-9-14-18-16(23-21-14)8-12-4-3-7-24-12/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,22)(H,19,20)
• InChIKey: JAOAFEIRQULOJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6476145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.317949
• LogD (pH = 7.4): 2.3181827
• Log P: 2.318188
• 摩尔折射率: 92.9319 cm^3
• 极化性: 34.030014 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 1.24
• LOG S: -2.78
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7