N,N-dimethyl-2-({[(2-phenylethyl)carbamoyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 354239
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CNC(=O)NCCc1ccccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)NCCc1ccccc1
• InChI: InChI=1S/C19H26N6O2/c1-23(2)19(27)24-10-11-25-17(14-24)12-16(22-25)13-21-18(26)20-9-8-15-6-4-3-5-7-15/h3-7,12H,8-11,13-14H2,1-2H3,(H2,20,21,26)
• InChIKey: WRXLHKGSHGREIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.715772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.36100397
• LogD (pH = 7.4): 0.36103117
• Log P: 0.36103153
• 摩尔折射率: 114.4899 cm^3
• 极化性: 39.11833 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.29
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5