4-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 716346
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c12c(n[nH]c2CCN(C(=O)c2[nH]c(=O)[nH]c2)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H19N5O2/c28-21(19-12-23-22(29)24-19)27-11-10-18-17(13-27)20(26-25-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,25,26)(H2,23,24,29)
• InChIKey: ILQQYIXGGURGLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-dihydroimidazol-2-one
• 别名: 4-[(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.122391
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3401186
• LogD (pH = 7.4): 2.3327713
• Log P: 2.3403072
• 摩尔折射率: 110.7634 cm^3
• 极化性: 43.787094 Å^3
• 极化表面积: 90.12 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: 3.61
• LOG S: -5.09
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 3