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

• ChemBase编号: 455779
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nc(no1)Cc1sccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H21N5O2S/c1-11-14(12(2)22(3)20-11)6-7-16(23)18-10-17-19-15(21-24-17)9-13-5-4-8-25-13/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,23)
• InChIKey: AVTXPKAFCATFGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.523169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1225243
• LogD (pH = 7.4): 2.1250093
• Log P: 2.125044
• 摩尔折射率: 108.122 cm^3
• 极化性: 35.779015 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: 1.09
• LOG S: -2.75
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7