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

• ChemBase编号: 564211
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCn1nccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCCn1cccn1
• InChI: InChI=1S/C22H22FN5O/c1-29-21-8-6-20(7-9-21)28-16-18(15-24-11-13-27-12-3-10-25-27)22(26-28)17-4-2-5-19(23)14-17/h2-10,12,14,16,24H,11,13,15H2,1H3
• InChIKey: QUMYKOPWFHLHGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8565505
• LogD (pH = 7.4): 2.3698673
• Log P: 3.8651004
• 摩尔折射率: 122.1039 cm^3
• 极化性: 43.89665 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.22
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7