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

• ChemBase编号: 509193
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: n1(nccc1)c1cc(CN(CCc2c(ncs2)C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)n1cccn1)CCc1scnc1C
• InChI: InChI=1S/C17H20N4S/c1-14-17(22-13-18-14)7-10-20(2)12-15-5-3-6-16(11-15)21-9-4-8-19-21/h3-6,8-9,11,13H,7,10,12H2,1-2H3
• InChIKey: QMUKVTOJQHUEAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3798905
• LogD (pH = 7.4): 1.065774
• Log P: 2.9361978
• 摩尔折射率: 92.0244 cm^3
• 极化性: 35.343906 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.96
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6