3-(propan-2-yl)-5-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 462589
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1c(onc1C(C)C)C1N(Cc2sc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1ccc(s1)c1n[nH]cc1)C
• InChI: InChI=1S/C17H21N5OS/c1-11(2)16-19-17(23-21-16)14-4-3-9-22(14)10-12-5-6-15(24-12)13-7-8-18-20-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,20)
• InChIKey: ZPICAMXCLOMGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-(1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-2-pyrrolidinyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 14.381201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4035666
• LogD (pH = 7.4): 3.8465574
• Log P: 4.0296955
• 摩尔折射率: 95.3941 cm^3
• 极化性: 36.90389 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.5
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5