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

• ChemBase编号: 625664
• 分子式: C18H20ClF2N5S
• 平均质量: 411.8997064
• 单一同位素质量: 411.10960079
• SMILES: n1c(sc(c1Cl)CNC(c1c(n(nc1)c1c(cc(cc1)F)F)C)C)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1sc(nc1Cl)N(C)C)C
• InChI: InChI=1S/C18H20ClF2N5S/c1-10(22-9-16-17(19)24-18(27-16)25(3)4)13-8-23-26(11(13)2)15-6-5-12(20)7-14(15)21/h5-8,10,22H,9H2,1-4H3
• InChIKey: MTJLLYLAAIOZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-[({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-[({1-[1-(2,4-difluorophenyl)-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): 2.8661551
• LogD (pH = 7.4): 4.4004455
• Log P: 4.6511745
• 摩尔折射率: 107.0421 cm^3
• 极化性: 39.765118 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: 3.87
• LOG S: -6.2
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5