2-[3-(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazol-3-yl)phenyl]pyrazine

• ChemBase编号: 821253
• 分子式: C20H14F3N5
• 平均质量: 381.3538696
• 单一同位素质量: 381.12013013
• SMILES: n1n(ccc1c1cc(c2nccnc2)ccc1)Cc1cnc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cn1)Cn1ccc(n1)c1cccc(c1)c1cnccn1)(F)F
• InChI: InChI=1S/C20H14F3N5/c21-20(22,23)19-5-4-14(11-26-19)13-28-9-6-17(27-28)15-2-1-3-16(10-15)18-12-24-7-8-25-18/h1-12H,13H2
• InChIKey: YLFVXHRGZQDGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazol-3-yl)phenyl]pyrazine
• IUPAC传统名: 2-[3-(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrazol-3-yl)phenyl]pyrazine
• 别名: 2-[3-(1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-1H-pyrazol-3-yl)phenyl]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8022654
• LogD (pH = 7.4): 3.8024101
• Log P: 3.8024118
• 摩尔折射率: 108.2334 cm^3
• 极化性: 38.60322 Å^3
• 极化表面积: 56.49 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: 3.3
• LOG S: -4.8
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4