1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 416420
• 分子式: C17H20FN3
• 平均质量: 285.3592032
• 单一同位素质量: 285.16412588
• SMILES: c1(cn(nc1)CC)CN1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3/c1-2-21-13-14(11-19-21)12-20-9-7-16(8-10-20)15-3-5-17(18)6-4-15/h3-7,11,13H,2,8-10,12H2,1H3
• InChIKey: AEXCBVHRZSWYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7769513
• LogD (pH = 7.4): 2.4947228
• Log P: 3.002263
• 摩尔折射率: 95.9507 cm^3
• 极化性: 31.654985 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.18
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4