{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({[4-(1H-pyrazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 314952
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(c(c[nH]n1)CNCc1ccc(n2nccc2)cc1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CNCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H20FN5O/c1-28-20-8-5-16(11-19(20)22)21-17(14-24-26-21)13-23-12-15-3-6-18(7-4-15)27-10-2-9-25-27/h2-11,14,23H,12-13H2,1H3,(H,24,26)
• InChIKey: MHBDPSNIISQTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({[4-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({[4-(pyrazol-1-yl)phenyl]methyl})amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.473932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6181325
• LogD (pH = 7.4): 2.0772195
• Log P: 3.6641767
• 摩尔折射率: 107.4115 cm^3
• 极化性: 42.130054 Å^3
• 极化表面积: 67.76 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.18
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6