2-(4-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 418395
• 分子式: C24H25FN6S
• 平均质量: 448.5589032
• 单一同位素质量: 448.18454405
• SMILES: n1(nc(c(c1)CN1CCN(c2nccnc2)CC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: Cc1sc(c(c1)c1nn(cc1CN1CCN(CC1)c1cnccn1)c1ccccc1F)C
• InChI: InChI=1S/C24H25FN6S/c1-17-13-20(18(2)32-17)24-19(16-31(28-24)22-6-4-3-5-21(22)25)15-29-9-11-30(12-10-29)23-14-26-7-8-27-23/h3-8,13-14,16H,9-12,15H2,1-2H3
• InChIKey: GLKLREAVGXUBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4443905
• LogD (pH = 7.4): 4.9335704
• Log P: 5.145755
• 摩尔折射率: 127.7097 cm^3
• 极化性: 49.13447 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.99
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5