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

• ChemBase编号: 696891
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nn2c(c1)CN(Cc1n(ccn1)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)Cc1nccn1C)C
• InChI: InChI=1S/C16H25N7O/c1-20(2)6-4-18-16(24)14-10-13-11-22(8-9-23(13)19-14)12-15-17-5-7-21(15)3/h5,7,10H,4,6,8-9,11-12H2,1-3H3,(H,18,24)
• InChIKey: IHVTVMKFJSFWOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.973934
• LogD (pH = 7.4): -1.6848644
• Log P: -0.5273644
• 摩尔折射率: 104.8259 cm^3
• 极化性: 35.13738 Å^3
• 极化表面积: 71.22 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: 1
• Log P: -1.69
• LOG S: -1.48
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 6