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

• ChemBase编号: 359748
• 分子式: C17H18F2N4S
• 平均质量: 348.4134264
• 单一同位素质量: 348.12202404
• SMILES: c1(c2c(cc(cc2)F)F)c(c[nH]n1)CNCc1nc(sc1)C(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H18F2N4S/c1-10(2)17-22-13(9-24-17)8-20-6-11-7-21-23-16(11)14-4-3-12(18)5-15(14)19/h3-5,7,9-10,20H,6,8H2,1-2H3,(H,21,23)
• InChIKey: PKXTWGUBSRNWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[(2-isopropyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[(2-isopropyl-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): 2.0191283
• LogD (pH = 7.4): 3.640066
• Log P: 3.9855828
• 摩尔折射率: 91.1313 cm^3
• 极化性: 35.43316 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: 2.68
• LOG S: -4.35
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5