{2-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}urea

• ChemBase编号: 720829
• 分子式: C15H16ClN5O2
• 平均质量: 333.77284
• 单一同位素质量: 333.09925246
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C(=O)CNC(=O)N
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN5O2/c16-10-3-1-9(2-4-10)14-19-11-5-6-21(8-12(11)20-14)13(22)7-18-15(17)23/h1-4H,5-8H2,(H,19,20)(H3,17,18,23)
• InChIKey: TZGYXXGTVGEMKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethylurea
• 别名: N-{2-[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.736361
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.20966724
• LogD (pH = 7.4): 0.02169591
• Log P: 0.025713105
• 摩尔折射率: 95.9886 cm^3
• 极化性: 33.19326 Å^3
• 极化表面积: 104.11 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: 3
• 质子供体: 3
• Log P: 0.42
• LOG S: -1.99
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3