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

• ChemBase编号: 577772
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: c1(ncc(s1)CNC(Cc1[nH]nc(c1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NCc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H22N4S/c1-12-6-4-5-7-17(12)18-20-11-16(23-18)10-19-13(2)8-15-9-14(3)21-22-15/h4-7,9,11,13,19H,8,10H2,1-3H3,(H,21,22)
• InChIKey: SFGHNNDNTULFMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.189009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3738877
• LogD (pH = 7.4): 1.8424195
• Log P: 3.4175816
• 摩尔折射率: 106.4945 cm^3
• 极化性: 37.12574 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.15
• LOG S: -3.26
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6