{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine

• ChemBase编号: 721126
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCC1OCCC1)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CNCC1CCCO1)c1cccc(c1)C
• InChI: InChI=1S/C22H24FN3O/c1-16-5-2-8-20(11-16)26-15-18(13-24-14-21-9-4-10-27-21)22(25-26)17-6-3-7-19(23)12-17/h2-3,5-8,11-12,15,21,24H,4,9-10,13-14H2,1H3
• InChIKey: VRGYYZUVTHSXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine
• 别名: 1-[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6318285
• LogD (pH = 7.4): 2.9995706
• Log P: 4.725201
• 摩尔折射率: 105.9442 cm^3
• 极化性: 42.33175 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.41
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6