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

• ChemBase编号: 472546
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n1c(noc1CNC(=O)c1ccc(c2n[nH]cc2)cc1)Cc1sccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C18H15N5O2S/c24-18(13-5-3-12(4-6-13)15-7-8-20-22-15)19-11-17-21-16(23-25-17)10-14-2-1-9-26-14/h1-9H,10-11H2,(H,19,24)(H,20,22)
• InChIKey: VNKMGHJCKGGAJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.279396
• LogD (pH = 7.4): 3.279543
• Log P: 3.2795448
• 摩尔折射率: 99.2766 cm^3
• 极化性: 37.480774 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 1.9
• LOG S: -3.49
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6