2-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 382252
• 分子式: C20H20FN3
• 平均质量: 321.3913032
• 单一同位素质量: 321.16412588
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: Cn1nc(c(c1)CN1CCc2c(C1)cccc2)c1ccccc1F
• InChI: InChI=1S/C20H20FN3/c1-23-12-17(20(22-23)18-8-4-5-9-19(18)21)14-24-11-10-15-6-2-3-7-16(15)13-24/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: DVTOIQHRTNKZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 极化性: 37.202045 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1690798
• LogD (pH = 7.4): 3.8528373
• Log P: 4.282642
• 摩尔折射率: 106.4069 cm^3

Provided by Chembridge

• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.34