5-(4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}phenyl)-1H-pyrazole

• ChemBase编号: 677500
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c12n(nc(c1)C)CCN(C(=O)c1ccc(c3[nH]ncc3)cc1)C2
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)C(=O)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C17H17N5O/c1-12-10-15-11-21(8-9-22(15)20-12)17(23)14-4-2-13(3-5-14)16-6-7-18-19-16/h2-7,10H,8-9,11H2,1H3,(H,18,19)
• InChIKey: NWVBWFPECBNHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}phenyl)-1H-pyrazole
• IUPAC传统名: 3-(4-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}phenyl)-2H-pyrazole
• 别名: 2-methyl-5-[4-(1H-pyrazol-5-yl)benzoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 11.776552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1739172
• LogD (pH = 7.4): 1.174799
• Log P: 1.1748283
• 摩尔折射率: 99.6469 cm^3
• 极化性: 33.86242 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.91
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2