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

• ChemBase编号: 672387
• 分子式: C18H22FN5S
• 平均质量: 359.4641832
• 单一同位素质量: 359.15799495
• SMILES: n1(c(c(cn1)C(NCc1sc(nc1)N(C)C)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1cnc(s1)N(C)C)C
• InChI: InChI=1S/C18H22FN5S/c1-12(20-9-16-10-21-18(25-16)23(3)4)17-11-22-24(13(17)2)15-7-5-6-14(19)8-15/h5-8,10-12,20H,9H2,1-4H3
• InChIKey: YBOFZQFFAHCQSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3968302
• LogD (pH = 7.4): 3.1131732
• Log P: 3.6842506
• 摩尔折射率: 100.9596 cm^3
• 极化性: 38.05626 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: 2.92
• LOG S: -5.35
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5