dimethyl({5-[(5-phenylthiophen-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine

• ChemBase编号: 624306
• 分子式: C20H24N4S
• 平均质量: 352.49636
• 单一同位素质量: 352.17216779
• SMILES: n12c(cc(n1)CN(C)C)CN(Cc1sc(cc1)c1ccccc1)CC2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)Cc1ccc(s1)c1ccccc1)C
• InChI: InChI=1S/C20H24N4S/c1-22(2)13-17-12-18-14-23(10-11-24(18)21-17)15-19-8-9-20(25-19)16-6-4-3-5-7-16/h3-9,12H,10-11,13-15H2,1-2H3
• InChIKey: CZDJWAKAGNWJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[(5-phenylthiophen-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[(5-phenylthiophen-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine
• 别名: N,N-dimethyl-1-{5-[(5-phenyl-2-thienyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.58751744
• LogD (pH = 7.4): 3.1202424
• Log P: 3.3951335
• 摩尔折射率: 115.8559 cm^3
• 极化性: 41.50099 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.55
• LOG S: -2.94
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5