N-[2-(dimethylamino)ethyl]-5-[(4-methyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 344327
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nn2c(c1)CN(Cc1c(nc[nH]1)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C16H25N7O/c1-12-15(19-11-18-12)10-22-6-7-23-13(9-22)8-14(20-23)16(24)17-4-5-21(2)3/h8,11H,4-7,9-10H2,1-3H3,(H,17,24)(H,18,19)
• InChIKey: UASVCVNXQGJILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-[(4-methyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-[(5-methyl-3H-imidazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(4-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.749552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.450391
• LogD (pH = 7.4): -1.9584893
• Log P: -0.7728356
• 摩尔折射率: 105.0712 cm^3
• 极化性: 35.141514 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.2
• LOG S: -1.05
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 6