1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one

• ChemBase编号: 390417
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: o1c(nnc1SCCC(=O)N1Cc2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCSc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C16H16N6O2S/c23-14(22-7-3-12-13(9-22)19-10-18-12)4-8-25-16-21-20-15(24-16)11-1-5-17-6-2-11/h1-2,5-6,10H,3-4,7-9H2,(H,18,19)
• InChIKey: FJMVCPVLHREMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one
• 别名: 5-{3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]propanoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7871448
• LogD (pH = 7.4): -0.27213502
• Log P: -0.25545874
• 摩尔折射率: 104.952 cm^3
• 极化性: 35.884026 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.7
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5