1-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)imidazolidine-2,4-dione

• ChemBase编号: 754703
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2Cc3c(n[nH]c3)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H15N5O3/c22-14-9-21(16(24)18-14)12-3-1-10(2-4-12)15(23)20-6-5-13-11(8-20)7-17-19-13/h1-4,7H,5-6,8-9H2,(H,17,19)(H,18,22,24)
• InChIKey: NRYLBWQCEHJNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)imidazolidine-2,4-dione
• 别名: 1-[4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)phenyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17239587
• LogD (pH = 7.4): -0.18142138
• Log P: -0.17222449
• 摩尔折射率: 85.624 cm^3
• 极化性: 31.640715 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.19
• LOG S: -1.87
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2