2-({[4-(1H-imidazol-1-yl)phenyl]formamido}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 678624
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(n3cncc3)cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)n1cncc1)N(C)C
• InChI: InChI=1S/C20H23N7O2/c1-24(2)20(29)25-9-10-27-18(13-25)11-16(23-27)12-22-19(28)15-3-5-17(6-4-15)26-8-7-21-14-26/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,28)
• InChIKey: UYQZCICHEGIFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(1H-imidazol-1-yl)phenyl]formamido}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-({[4-(imidazol-1-yl)phenyl]formamido}methyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[4-(1H-imidazol-1-yl)benzoyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.308422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40026015
• LogD (pH = 7.4): 0.042556457
• Log P: 0.075105615
• 摩尔折射率: 130.1678 cm^3
• 极化性: 41.1667 Å^3
• 极化表面积: 88.29 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.57
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4