methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl][(4-phenyl-1,3-thiazol-2-yl)methyl]amine

• ChemBase编号: 616802
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: n1c(csc1CN(CCc1cn(nc1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1scc(n1)c1ccccc1)CCc1cnn(c1)C
• InChI: InChI=1S/C17H20N4S/c1-20(9-8-14-10-18-21(2)11-14)12-17-19-16(13-22-17)15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12H2,1-2H3
• InChIKey: FNGBPCJPBLIHOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.87367374
• LogD (pH = 7.4): 2.5971384
• Log P: 3.120672
• 摩尔折射率: 102.1713 cm^3
• 极化性: 36.04594 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: 2.96
• LOG S: -3.0
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6