2-(1H-pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane

• ChemBase编号: 563196
• 分子式: C14H16F3N5O
• 平均质量: 327.3049496
• 单一同位素质量: 327.13069482
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: FC(c1ccnc(n1)N1CCCOC(C1)Cn1cccn1)(F)F
• InChI: InChI=1S/C14H16F3N5O/c15-14(16,17)12-3-5-18-13(20-12)21-6-2-8-23-11(9-21)10-22-7-1-4-19-22/h1,3-5,7,11H,2,6,8-10H2
• InChIKey: JVQUNXGQYGTDEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane
• IUPAC传统名: 2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane
• 别名: 2-(1H-pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.230468
• LogD (pH = 7.4): 2.2310638
• Log P: 2.2310715
• 摩尔折射率: 89.3011 cm^3
• 极化性: 28.270964 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.49
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4