{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[(2-phenyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase编号: 545088
• 分子式: C20H16F2N4S
• 平均质量: 382.4296464
• 单一同位素质量: 382.10637397
• SMILES: c1(c2c(cc(cc2)F)F)c(c[nH]n1)CNCc1nc(sc1)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H16F2N4S/c21-15-6-7-17(18(22)8-15)19-14(10-24-26-19)9-23-11-16-12-27-20(25-16)13-4-2-1-3-5-13/h1-8,10,12,23H,9,11H2,(H,24,26)
• InChIKey: NRMRJLZXPJXMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[(2-phenyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[(2-phenyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.182501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4960456
• LogD (pH = 7.4): 4.180343
• Log P: 4.6437664
• 摩尔折射率: 112.5908 cm^3
• 极化性: 40.236855 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -5.01
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6