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

• ChemBase编号: 642474
• 分子式: C24H26N4S
• 平均质量: 402.55504
• 单一同位素质量: 402.18781785
• SMILES: n1(nc(c(c1)CNC(c1nc(sc1)C)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(c(c1)CNC(c1csc(n1)C)C)c1ccccc1)C
• InChI: InChI=1S/C24H26N4S/c1-16-10-11-17(2)23(12-16)28-14-21(24(27-28)20-8-6-5-7-9-20)13-25-18(3)22-15-29-19(4)26-22/h5-12,14-15,18,25H,13H2,1-4H3
• InChIKey: IRKNIELSBKWCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-1-(2-methyl-1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8137395
• LogD (pH = 7.4): 5.4559317
• Log P: 5.8338985
• 摩尔折射率: 120.7477 cm^3
• 极化性: 48.13275 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.61
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6