5-(2-phenyl-1H-imidazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 643321
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(nc([nH]c1)c1ccccc1)C(=O)N1Cc2n(nc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1c[nH]c(n1)c1ccccc1)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C18H17N5O3/c24-17(15-10-19-16(20-15)12-5-2-1-3-6-12)22-7-4-8-23-13(11-22)9-14(21-23)18(25)26/h1-3,5-6,9-10H,4,7-8,11H2,(H,19,20)(H,25,26)
• InChIKey: PRDGFHCSTBWITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-phenyl-1H-imidazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(2-phenyl-1H-imidazole-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(2-phenyl-1H-imidazol-4-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4381504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7387276
• LogD (pH = 7.4): -1.8835244
• Log P: 1.0046827
• 摩尔折射率: 115.7883 cm^3
• 极化性: 35.660652 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.14
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3