4-(pyrazin-2-yl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperazine-1-carboxamide

• ChemBase编号: 780876
• 分子式: C16H16F3N5OS
• 平均质量: 383.3913496
• 单一同位素质量: 383.10276582
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C16H16F3N5OS/c17-16(18,19)26-13-3-1-2-12(10-13)22-15(25)24-8-6-23(7-9-24)14-11-20-4-5-21-14/h1-5,10-11H,6-9H2,(H,22,25)
• InChIKey: XJVYUIDGUUEMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrazin-2-yl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperazine-1-carboxamide
• IUPAC传统名: 4-(pyrazin-2-yl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperazine-1-carboxamide
• 别名: 4-pyrazin-2-yl-N-{3-[(trifluoromethyl)thio]phenyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.105696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1907337
• LogD (pH = 7.4): 3.1908393
• Log P: 3.1908414
• 摩尔折射率: 94.9249 cm^3
• 极化性: 34.326416 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.7
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4