4-(1-methyl-1H-pyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 645352
• 分子式: C17H17F4N3O
• 平均质量: 355.3299928
• 单一同位素质量: 355.13077506
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1CC=C(c2cn(nc2)C)CC1
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C17H17F4N3O/c1-23-8-11(7-22-23)10-3-5-24(6-4-10)9-12-13(18)15(20)17(25-2)16(21)14(12)19/h3,7-8H,4-6,9H2,1-2H3
• InChIKey: JBVSWVMKHHJESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-1-(2,3,5,6-tetrafluoro-4-methoxybenzyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6318793
• LogD (pH = 7.4): 2.9108706
• Log P: 2.9158897
• 摩尔折射率: 98.3145 cm^3
• 极化性: 31.57448 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.19
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4