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

• ChemBase编号: 570432
• 分子式: C16H19F3N6O
• 平均质量: 368.3568696
• 单一同位素质量: 368.15724392
• SMILES: n1(c(nc(n1)CC1CC1)c1cnc(nc1)N1CCOCC1)CC(F)(F)F
• Canonical SMILES: FC(Cn1nc(nc1c1cnc(nc1)N1CCOCC1)CC1CC1)(F)F
• InChI: InChI=1S/C16H19F3N6O/c17-16(18,19)10-25-14(22-13(23-25)7-11-1-2-11)12-8-20-15(21-9-12)24-3-5-26-6-4-24/h8-9,11H,1-7,10H2
• InChIKey: AKVIABBFYYHGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{5-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-yl}morpholine
• 别名: 4-{5-[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-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): 2.6535144
• LogD (pH = 7.4): 2.653657
• Log P: 2.6536589
• 摩尔折射率: 111.3993 cm^3
• 极化性: 32.754967 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.34
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6