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

• ChemBase编号: 621073
• 分子式: C24H26N4S
• 平均质量: 402.55504
• 单一同位素质量: 402.18781785
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNC(c1nc(sc1)C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNC(c1csc(n1)C)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H26N4S/c1-16-8-10-22(11-9-16)28-14-21(13-25-18(3)23-15-29-19(4)26-23)24(27-28)20-7-5-6-17(2)12-20/h5-12,14-15,18,25H,13H2,1-4H3
• InChIKey: RKLYGEWZKXRUOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methyl-1,3-thiazol-4-yl)ethyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [1-(2-methyl-1,3-thiazol-4-yl)ethyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-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): 3.813626
• LogD (pH = 7.4): 5.4558606
• Log P: 5.8338985
• 摩尔折射率: 120.7477 cm^3
• 极化性: 48.131603 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: -6.87
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6