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

• ChemBase编号: 770608
• 分子式: C17H19ClFN5S
• 平均质量: 379.8826632
• 单一同位素质量: 379.10337253
• SMILES: n1c(sc(c1Cl)CN(Cc1c([nH]nc1)c1ccc(cc1)F)C)N(C)C
• Canonical SMILES: CN(Cc1sc(nc1Cl)N(C)C)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C17H19ClFN5S/c1-23(2)17-21-16(18)14(25-17)10-24(3)9-12-8-20-22-15(12)11-4-6-13(19)7-5-11/h4-8H,9-10H2,1-3H3,(H,20,22)
• InChIKey: LEFAMVRAQGWTOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.594161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8129358
• LogD (pH = 7.4): 3.9776747
• Log P: 4.060976
• 摩尔折射率: 102.8913 cm^3
• 极化性: 38.922985 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 3.66
• LOG S: -4.08
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6