1-(4-{1-[(2,4,6-trifluorophenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)butan-2-ol

• ChemBase编号: 547271
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(c(cc(cc1F)F)F)CN1CC=C(c2cn(nc2)CC(O)CC)CC1
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)Cc1c(F)cc(cc1F)F)O
• InChI: InChI=1S/C19H22F3N3O/c1-2-16(26)11-25-10-14(9-23-25)13-3-5-24(6-4-13)12-17-18(21)7-15(20)8-19(17)22/h3,7-10,16,26H,2,4-6,11-12H2,1H3
• InChIKey: SCNHUAXGCHKEKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[(2,4,6-trifluorophenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)butan-2-ol
• IUPAC传统名: 1-(4-{1-[(2,4,6-trifluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)butan-2-ol
• 别名: 1-{4-[1-(2,4,6-trifluorobenzyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.739234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4526262
• LogD (pH = 7.4): 3.1567423
• Log P: 3.1798544
• 摩尔折射率: 106.87 cm^3
• 极化性: 35.379475 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.56
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6