1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazole

• ChemBase编号: 675652
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(nnn(c1)C(c1occc1)C)c1scc(c1)CN1CCCC1
• Canonical SMILES: CC(n1nnc(c1)c1scc(c1)CN1CCCC1)c1ccco1
• InChI: InChI=1S/C17H20N4OS/c1-13(16-5-4-8-22-16)21-11-15(18-19-21)17-9-14(12-23-17)10-20-6-2-3-7-20/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3
• InChIKey: MWBAHXQQCGKHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1,2,3-triazole
• 别名: 1-[1-(2-furyl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24251089
• LogD (pH = 7.4): 1.8875413
• Log P: 3.3789427
• 摩尔折射率: 102.4785 cm^3
• 极化性: 35.942852 Å^3
• 极化表面积: 47.09 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: 2.46
• LOG S: -2.69
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5