[(5-{[5-(2-chlorophenyl)furan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]dimethylamine

• ChemBase编号: 710963
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: n12c(cc(n1)CN(C)C)CN(Cc1oc(c3c(Cl)cccc3)cc1)CC2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)Cc1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C20H23ClN4O/c1-23(2)12-15-11-16-13-24(9-10-25(16)22-15)14-17-7-8-20(26-17)18-5-3-4-6-19(18)21/h3-8,11H,9-10,12-14H2,1-2H3
• InChIKey: POEFVDUQXFLKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[5-(2-chlorophenyl)furan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[5-(2-chlorophenyl)furan-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]dimethylamine
• 别名: 1-(5-{[5-(2-chlorophenyl)-2-furyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66810364
• LogD (pH = 7.4): 2.8416586
• Log P: 3.0698383
• 摩尔折射率: 116.2551 cm^3
• 极化性: 41.55408 Å^3
• 极化表面积: 37.44 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.04
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 5