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

• ChemBase编号: 628278
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C18H21N5O2S/c1-11(2)16-19-17(25-21-16)13-6-4-8-23(13)18(24)12-10-14(22(3)20-12)15-7-5-9-26-15/h5,7,9-11,13H,4,6,8H2,1-3H3
• InChIKey: OTIHVWFPNDOZKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0841782
• LogD (pH = 7.4): 3.0841787
• Log P: 3.0841787
• 摩尔折射率: 111.0326 cm^3
• 极化性: 38.160423 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.22
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4