{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 672798
• 分子式: C18H21FN4S
• 平均质量: 344.4495432
• 单一同位素质量: 344.14709591
• SMILES: n1c(scc1CN(Cc1c(n2nccc2)ccc(c1)F)C)C(C)C
• Canonical SMILES: CN(Cc1cc(F)ccc1n1cccn1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H21FN4S/c1-13(2)18-21-16(12-24-18)11-22(3)10-14-9-15(19)5-6-17(14)23-8-4-7-20-23/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: CVGZOTHJVGJFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: {[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}[(2-isopropyl-1,3-thiazol-4-yl)methyl]methylamine
• 别名: 1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.860944
• LogD (pH = 7.4): 3.913233
• Log P: 3.9744878
• 摩尔折射率: 96.1197 cm^3
• 极化性: 36.911934 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.56
• LOG S: -3.74
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6