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

• ChemBase编号: 480710
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(ncc(s1)CN(Cc1ccc(n2nccc2)cc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H23N5OS/c1-22(14-16-3-5-17(6-4-16)24-8-2-7-21-24)15-18-13-20-19(26-18)23-9-11-25-12-10-23/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: GBFKDGWSOBXZKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7400652
• LogD (pH = 7.4): 2.4863658
• Log P: 3.0899599
• 摩尔折射率: 105.5439 cm^3
• 极化性: 40.279823 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.99
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6