N,N-dimethyl-2-[(3-methyl-2-phenylbutanamido)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 406023
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)C(c1ccccc1)C(C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CC(C(c1ccccc1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)19(16-8-6-5-7-9-16)20(27)22-13-17-12-18-14-25(21(28)24(3)4)10-11-26(18)23-17/h5-9,12,15,19H,10-11,13-14H2,1-4H3,(H,22,27)
• InChIKey: NYOMRZPXHUKEEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.069287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5666529
• LogD (pH = 7.4): 1.5666801
• Log P: 1.5666806
• 摩尔折射率: 119.9949 cm^3
• 极化性: 41.648743 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.1
• LOG S: -2.94
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5