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

• ChemBase编号: 533387
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc(no1)c1sccc1)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1onc(n1)c1cccs1)C
• InChI: InChI=1S/C17H23N5OS/c1-11(2)22(9-14-12(3)19-21(5)13(14)4)10-16-18-17(20-23-16)15-7-6-8-24-15/h6-8,11H,9-10H2,1-5H3
• InChIKey: NPWFZNPFFJQPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6009475
• LogD (pH = 7.4): 2.9386199
• Log P: 3.0730727
• 摩尔折射率: 119.2694 cm^3
• 极化性: 36.816547 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.84
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5