{[3-(cyclopentyloxy)phenyl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 817319
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: n1(c(c(cn1)C(NCc1cc(OC2CCCC2)ccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1cccc(c1)OC1CCCC1)C
• InChI: InChI=1S/C24H28FN3O/c1-17(24-16-27-28(18(24)2)21-9-6-8-20(25)14-21)26-15-19-7-5-12-23(13-19)29-22-10-3-4-11-22/h5-9,12-14,16-17,22,26H,3-4,10-11,15H2,1-2H3
• InChIKey: BQVOHRUWRJGUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(cyclopentyloxy)phenyl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[3-(cyclopentyloxy)phenyl]methyl}({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[3-(cyclopentyloxy)benzyl]-1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4944117
• LogD (pH = 7.4): 4.168328
• Log P: 5.2977552
• 摩尔折射率: 114.9416 cm^3
• 极化性: 44.61955 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -6.56
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7