{2-oxo-2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}urea

• ChemBase编号: 343164
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CNC(=O)N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c22-21(28)23-12-19(27)26-11-10-18-17(13-26)20(25-24-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,24,25)(H3,22,23,28)
• InChIKey: NHONHUQURNTJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-oxo-2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}urea
• IUPAC传统名: 2-oxo-2-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethylurea
• 别名: N-[2-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]urea

理论计算性质

JChem

• Acid pKa: 13.999781
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4182888
• LogD (pH = 7.4): 1.4183801
• Log P: 1.4183813
• 摩尔折射率: 107.2374 cm^3
• 极化性: 42.914745 Å^3
• 极化表面积: 104.11 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: 3
• 质子供体: 3
• Log P: 2.03
• LOG S: -3.67
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4