methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 544775
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: n1n(cc(n1)CN(Cc1nc(sc1)C(C)C)C)c1ccccc1
• Canonical SMILES: CC(c1scc(n1)CN(Cc1nnn(c1)c1ccccc1)C)C
• InChI: InChI=1S/C17H21N5S/c1-13(2)17-18-15(12-23-17)10-21(3)9-14-11-22(20-19-14)16-7-5-4-6-8-16/h4-8,11-13H,9-10H2,1-3H3
• InChIKey: ABQMQITZJNSRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)[(1-phenyl-1,2,3-triazol-4-yl)methyl]amine
• 别名: 1-(2-isopropyl-1,3-thiazol-4-yl)-N-methyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4169297
• LogD (pH = 7.4): 3.5307198
• Log P: 3.5323818
• 摩尔折射率: 93.7381 cm^3
• 极化性: 36.38266 Å^3
• 极化表面积: 46.84 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: 3.19
• LOG S: -3.3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6