[(2-fluoro-4-methoxyphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 707194
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: n1(c(c(cn1)C(NCc1c(cc(cc1)OC)F)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)F)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C20H21F2N3O/c1-13(23-11-15-7-8-18(26-3)10-20(15)22)19-12-24-25(14(19)2)17-6-4-5-16(21)9-17/h4-10,12-13,23H,11H2,1-3H3
• InChIKey: OEQZTDCAXGEHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-4-methoxyphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(2-fluoro-4-methoxyphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (2-fluoro-4-methoxybenzyl){1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• Log P: 4.0857553
• 摩尔折射率: 98.7448 cm^3
• 极化性: 37.632107 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
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7406659
• LogD (pH = 7.4): 3.4657128

Provided by Chembridge

• Log P: 3.8
• LOG S: -5.03
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1