4-[5-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 793934
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n1c(onc1c1ccncc1)C1N(C(=O)c2[nH]c3c(c2)scc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccncc1)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C18H15N5O2S/c24-18(13-10-15-12(20-13)5-9-26-15)23-8-1-2-14(23)17-21-16(22-25-17)11-3-6-19-7-4-11/h3-7,9-10,14,20H,1-2,8H2
• InChIKey: GAEMOXWRSSLYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 5-{[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-4H-thieno[3,2-b]pyrrole

理论计算性质

JChem

• Acid pKa: 9.795311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4587579
• LogD (pH = 7.4): 2.4578195
• Log P: 2.4593244
• 摩尔折射率: 107.8799 cm^3
• 极化性: 37.750942 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.42
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3