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

• ChemBase编号: 695774
• 分子式: C20H24FN5S
• 平均质量: 385.5014632
• 单一同位素质量: 385.17364501
• SMILES: n1(c(c(cn1)C(NCc1sc(nc1)N1CCCC1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C20H24FN5S/c1-14(22-11-18-12-23-20(27-18)25-8-3-4-9-25)19-13-24-26(15(19)2)17-7-5-6-16(21)10-17/h5-7,10,12-14,22H,3-4,8-9,11H2,1-2H3
• InChIKey: FGMRWDKEZPHFLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8077463
• LogD (pH = 7.4): 3.5231833
• Log P: 4.0900483
• 摩尔折射率: 108.5006 cm^3
• 极化性: 41.00953 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.87
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6