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

• ChemBase编号: 334590
• 分子式: C17H17F2N3S
• 平均质量: 333.3987864
• 单一同位素质量: 333.111125
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(Cc1c(ccs1)C)C
• Canonical SMILES: CN(Cc1sccc1C)Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C17H17F2N3S/c1-11-5-6-23-16(11)10-22(2)9-12-8-20-21-17(12)14-4-3-13(18)7-15(14)19/h3-8H,9-10H2,1-2H3,(H,20,21)
• InChIKey: DNNAWFJBEDXOLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180387
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6415575
• LogD (pH = 7.4): 3.3375657
• Log P: 4.688082
• 摩尔折射率: 90.0288 cm^3
• 极化性: 34.45048 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.08
• LOG S: -3.56
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5