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

• ChemBase编号: 611600
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(C2N(Cc3sc(c4n[nH]cc4)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc(s1)c1cc[nH]n1)C
• InChI: InChI=1S/C17H20N4OS/c1-11-17(12(2)22-20-11)15-4-3-9-21(15)10-13-5-6-16(23-13)14-7-8-18-19-14/h5-8,15H,3-4,9-10H2,1-2H3,(H,18,19)
• InChIKey: HWESXJSWQHPAHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12902842
• LogD (pH = 7.4): 1.8703865
• Log P: 3.0470042
• 摩尔折射率: 92.7333 cm^3
• 极化性: 35.8533 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.49
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4