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

• ChemBase编号: 739100
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c1(ncc(s1)CN(Cc1cn(nc1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc(s1)c1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H18N4S/c1-19(10-13-8-18-20(2)11-13)12-15-9-17-16(21-15)14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3
• InChIKey: KJVUPDWQUXAXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(2-phenyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl][(2-phenyl-1,3-thiazol-5-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0519625
• LogD (pH = 7.4): 2.6138465
• Log P: 2.8829782
• 摩尔折射率: 108.2108 cm^3
• 极化性: 33.59289 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.78
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5