3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 428656
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C2)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H16ClN5O2/c18-15-8-12(25-22-15)3-4-16(24)23-7-5-13-14(10-23)21-17(20-13)11-2-1-6-19-9-11/h1-2,6,8-9H,3-5,7,10H2,(H,20,21)
• InChIKey: FYOHXKBPAGZORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 5-[3-(3-chloroisoxazol-5-yl)propanoyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7055714
• LogD (pH = 7.4): 0.8719679
• Log P: 0.87459415
• 摩尔折射率: 104.2092 cm^3
• 极化性: 35.61926 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 0.88
• LOG S: -2.55
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4