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

• ChemBase编号: 400110
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(nn2c(c1)CN(Cc1sc(cc1)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C17H25N5OS/c1-13-4-5-15(24-13)12-21-8-9-22-14(11-21)10-16(19-22)17(23)18-6-7-20(2)3/h4-5,10H,6-9,11-12H2,1-3H3,(H,18,23)
• InChIKey: FONDSBBTGLLFFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.681098
• LogD (pH = 7.4): 0.6954619
• Log P: 1.8530053
• 摩尔折射率: 109.5936 cm^3
• 极化性: 36.969246 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: 1.86
• LOG S: -3.32
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6