N,N-dimethyl-2-[(2-methyl-2-phenylpropanamido)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 854017
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CNC(=O)C(c1ccccc1)(C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)C(c1ccccc1)(C)C)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-20(2,15-8-6-5-7-9-15)18(26)21-13-16-12-17-14-24(19(27)23(3)4)10-11-25(17)22-16/h5-9,12H,10-11,13-14H2,1-4H3,(H,21,26)
• InChIKey: PWTPGSACYZITSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.921264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3910794
• LogD (pH = 7.4): 1.3911066
• Log P: 1.3911071
• 摩尔折射率: 115.3463 cm^3
• 极化性: 39.809265 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.38
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4