4-[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]-1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 619176
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: n1(nnc(c2sc(nc2)c2cc(OC)ccc2)c1)C(c1n(cnn1)C)C
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)c1nnn(c1)C(c1nncn1C)C
• InChI: InChI=1S/C17H17N7OS/c1-11(16-21-19-10-23(16)2)24-9-14(20-22-24)15-8-18-17(26-15)12-5-4-6-13(7-12)25-3/h4-11H,1-3H3
• InChIKey: KNOTXVXMVXNNAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]-1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,3-triazole
• 别名: 4-[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]-1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0867126
• LogD (pH = 7.4): 2.0870574
• Log P: 2.087062
• 摩尔折射率: 121.1411 cm^3
• 极化性: 38.702137 Å^3
• 极化表面积: 83.54 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: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.77
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 5