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

• ChemBase编号: 817428
• 分子式: C22H22N4S
• 平均质量: 374.50188
• 单一同位素质量: 374.15651772
• SMILES: n1(c(c(cn1)C(NCc1sc(nc1)c1ccccc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C22H22N4S/c1-16(21-15-25-26(17(21)2)19-11-7-4-8-12-19)23-13-20-14-24-22(27-20)18-9-5-3-6-10-18/h3-12,14-16,23H,13H2,1-2H3
• InChIKey: YEFCREPTTUBRCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3925745
• LogD (pH = 7.4): 4.121727
• Log P: 4.774025
• 摩尔折射率: 121.9429 cm^3
• 极化性: 43.909473 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -6.08
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6