{2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]-1-(5-methylfuran-2-yl)ethyl}dimethylamine

• ChemBase编号: 517389
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1nc(cn1CC(c1oc(cc1)C)N(C)C)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)CC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C17H21N5O2/c1-12-5-7-16(24-12)15(21(2)3)11-22-10-14(19-20-22)13-6-8-17(23-4)18-9-13/h5-10,15H,11H2,1-4H3
• InChIKey: SWLHCFKFXCENLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]-1-(5-methylfuran-2-yl)ethyl}dimethylamine
• IUPAC传统名: {2-[4-(6-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]-1-(5-methylfuran-2-yl)ethyl}dimethylamine
• 别名: 2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]-N,N-dimethyl-1-(5-methyl-2-furyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0046098973
• LogD (pH = 7.4): 1.7471799
• Log P: 2.3351123
• 摩尔折射率: 102.5449 cm^3
• 极化性: 35.869633 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.59
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6