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

• ChemBase编号: 552789
• 分子式: C24H26N4OS
• 平均质量: 418.55444
• 单一同位素质量: 418.18273247
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNCc1nc(sc1)C(C)C
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CNCc1csc(n1)C(C)C
• InChI: InChI=1S/C24H26N4OS/c1-17(2)24-26-20(16-30-24)14-25-13-19-15-28(3)27-23(19)18-9-11-22(12-10-18)29-21-7-5-4-6-8-21/h4-12,15-17,25H,13-14H2,1-3H3
• InChIKey: RCSAOWKFYKTUDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3626676
• LogD (pH = 7.4): 4.981541
• Log P: 5.3241425
• 摩尔折射率: 132.1553 cm^3
• 极化性: 48.210835 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.09
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7