dimethyl({4-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)amine

• ChemBase编号: 601055
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(nc(nn1c1ccccc1)C(C)C)c1nc(sc1)CN(C)C
• Canonical SMILES: CN(Cc1scc(n1)c1nc(nn1c1ccccc1)C(C)C)C
• InChI: InChI=1S/C17H21N5S/c1-12(2)16-19-17(14-11-23-15(18-14)10-21(3)4)22(20-16)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
• InChIKey: AJXDGMRZABIOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)amine
• IUPAC传统名: {[4-(5-isopropyl-2-phenyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]methyl}dimethylamine
• 别名: 1-[4-(3-isopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5762382
• LogD (pH = 7.4): 3.9802759
• Log P: 4.1433616
• 摩尔折射率: 105.2273 cm^3
• 极化性: 37.087555 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.7
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5