{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 458839
• 分子式: C21H21FN4OS
• 平均质量: 396.4810432
• 单一同位素质量: 396.14201053
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C21H21FN4OS/c1-14-7-8-19(27-14)20-16(12-25(3)15(2)21-23-9-10-28-21)13-26(24-20)18-6-4-5-17(22)11-18/h4-11,13,15H,12H2,1-3H3
• InChIKey: VKPHIKXWXPRGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0077722
• LogD (pH = 7.4): 4.3315363
• Log P: 4.461243
• 摩尔折射率: 109.1255 cm^3
• 极化性: 42.902702 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.04
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6