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

• ChemBase编号: 542962
• 分子式: C19H24N4S
• 平均质量: 340.48566
• 单一同位素质量: 340.17216779
• SMILES: n1(c(c(cn1)C(NCc1nc(cs1)C(C)C)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1scc(n1)C(C)C
• InChI: InChI=1S/C19H24N4S/c1-13(2)18-12-24-19(22-18)11-20-14(3)17-10-21-23(15(17)4)16-8-6-5-7-9-16/h5-10,12-14,20H,11H2,1-4H3
• InChIKey: BWIYLZRZVWZCLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4991276
• LogD (pH = 7.4): 3.9005575
• Log P: 4.064874
• 摩尔折射率: 100.1771 cm^3
• 极化性: 39.03461 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: 3.25
• LOG S: -5.35
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5