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

• ChemBase编号: 661629
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(Cl)cc1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H24ClN5O/c1-22(2)8-7-20-18(25)17-11-16-13-23(9-10-24(16)21-17)12-14-3-5-15(19)6-4-14/h3-6,11H,7-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: VWGJPOBADFCVEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1211203
• LogD (pH = 7.4): 0.7572083
• Log P: 1.8983078
• 摩尔折射率: 112.4522 cm^3
• 极化性: 38.413322 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.41
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6