4-chloro-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 503072
• 分子式: C15H12ClN5OS
• 平均质量: 345.80668
• 单一同位素质量: 345.04510871
• SMILES: n1c(noc1CNc1nc2c(c(c1)Cl)cc[nH]2)Cc1sccc1
• Canonical SMILES: Clc1cc(NCc2onc(n2)Cc2cccs2)nc2c1cc[nH]2
• InChI: InChI=1S/C15H12ClN5OS/c16-11-7-12(20-15-10(11)3-4-17-15)18-8-14-19-13(21-22-14)6-9-2-1-5-23-9/h1-5,7H,6,8H2,(H2,17,18,20)
• InChIKey: JLQDOOGVIWCDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-chloro-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-chloro-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.414434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8329449
• LogD (pH = 7.4): 3.9006484
• Log P: 3.901586
• 摩尔折射率: 91.0442 cm^3
• 极化性: 33.606483 Å^3
• 极化表面积: 79.63 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: 2
• Log P: 3.18
• LOG S: -4.44
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 5