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

• ChemBase编号: 383722
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(noc(c1)C(C)C)C1N(Cc2sc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1Cc1ccc(s1)c1n[nH]cc1)C
• InChI: InChI=1S/C18H22N4OS/c1-12(2)17-10-15(21-23-17)16-4-3-9-22(16)11-13-5-6-18(24-13)14-7-8-19-20-14/h5-8,10,12,16H,3-4,9,11H2,1-2H3,(H,19,20)
• InChIKey: GBCABRRZHIGIHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1425555
• LogD (pH = 7.4): 3.736144
• Log P: 4.0367904
• 摩尔折射率: 96.6903 cm^3
• 极化性: 37.7748 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.95
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5