[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine

• ChemBase编号: 792637
• 分子式: C19H24N4S
• 平均质量: 340.48566
• 单一同位素质量: 340.17216779
• SMILES: n1(nc(cc1C)C)CC(NCc1sc(nc1)c1c(C)cccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C19H24N4S/c1-13-7-5-6-8-18(13)19-21-11-17(24-19)10-20-15(3)12-23-16(4)9-14(2)22-23/h5-9,11,15,20H,10,12H2,1-4H3
• InChIKey: KKVGIMFJWUGPEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC传统名: [1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1123357
• LogD (pH = 7.4): 2.817172
• Log P: 3.838106
• 摩尔折射率: 121.5937 cm^3
• 极化性: 38.888844 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: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.92
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6