N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 439767
• 分子式: C20H24F3N5O
• 平均质量: 407.4326696
• 单一同位素质量: 407.19329507
• SMILES: C(c1cc(c2nc(nnc2)NCC2(N3CCOCC3)CCCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1cnnc(n1)NCC1(CCCC1)N1CCOCC1)(F)F
• InChI: InChI=1S/C20H24F3N5O/c21-20(22,23)16-5-3-4-15(12-16)17-13-25-27-18(26-17)24-14-19(6-1-2-7-19)28-8-10-29-11-9-28/h3-5,12-13H,1-2,6-11,14H2,(H,24,26,27)
• InChIKey: OFKDYCZEBBEZTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-{[1-(4-morpholinyl)cyclopentyl]methyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.319138
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3907709
• LogD (pH = 7.4): 2.947012
• Log P: 3.2110684
• 摩尔折射率: 106.8597 cm^3
• 极化性: 39.91743 Å^3
• 极化表面积: 63.17 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: 1
• Log P: 4.41
• LOG S: -4.65
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5