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

• ChemBase编号: 755522
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: n1(ncc(c1)CN(Cc1ccc(F)cc1)CC1OCCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cnn(c1)C(C)C)CC1CCCO1
• InChI: InChI=1S/C19H26FN3O/c1-15(2)23-13-17(10-21-23)12-22(14-19-4-3-9-24-19)11-16-5-7-18(20)8-6-16/h5-8,10,13,15,19H,3-4,9,11-12,14H2,1-2H3
• InChIKey: SPPUJGYDMBFAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](oxolan-2-ylmethyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(4-fluorophenyl)methyl][(1-isopropylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: (4-fluorobenzyl)[(1-isopropyl-1H-pyrazol-4-yl)methyl](tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.399712
• LogD (pH = 7.4): 3.0414467
• Log P: 3.4016497
• 摩尔折射率: 105.7552 cm^3
• 极化性: 36.19918 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.58
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7