4-{5-[3-cyclopropyl-1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-yl}morpholine

• ChemBase编号: 771430
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: n1c(n(nc1C1CC1)c1ccc(cc1)F)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1c1cnc(nc1)N1CCOCC1)C1CC1
• InChI: InChI=1S/C19H19FN6O/c20-15-3-5-16(6-4-15)26-18(23-17(24-26)13-1-2-13)14-11-21-19(22-12-14)25-7-9-27-10-8-25/h3-6,11-13H,1-2,7-10H2
• InChIKey: VRVLPJUFMRENKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-cyclopropyl-1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{5-[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyrimidin-2-yl}morpholine
• 别名: 4-{5-[3-cyclopropyl-1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-yl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3133624
• LogD (pH = 7.4): 3.3134851
• Log P: 3.3134866
• 摩尔折射率: 111.0488 cm^3
• 极化性: 37.8604 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.35
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4