N,N-dimethyl-2-({[3-(4H-1,2,4-triazol-4-yl)phenyl]formamido}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 348354
• 分子式: C19H22N8O2
• 平均质量: 394.43038
• 单一同位素质量: 394.18657198
• SMILES: c12n(nc(c1)CNC(=O)c1cc(n3cnnc3)ccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cccc(c1)n1cnnc1)N(C)C
• InChI: InChI=1S/C19H22N8O2/c1-24(2)19(29)25-6-7-27-17(11-25)9-15(23-27)10-20-18(28)14-4-3-5-16(8-14)26-12-21-22-13-26/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,20,28)
• InChIKey: BHXPCLFGSIHNPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({[3-(4H-1,2,4-triazol-4-yl)phenyl]formamido}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-({[3-(1,2,4-triazol-4-yl)phenyl]formamido}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-({[3-(4H-1,2,4-triazol-4-yl)benzoyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.014491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8855095
• LogD (pH = 7.4): -0.88534814
• Log P: -0.88534606
• 摩尔折射率: 130.384 cm^3
• 极化性: 40.310062 Å^3
• 极化表面积: 101.18 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: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -3.01
• 极化表面积: 101.18 Å^2
• 可自由旋转的化学键: 4