1-(4-{1-[1-(3-methylpyridin-2-yl)propyl]-1H-1,2,3-triazol-4-yl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 793912
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1(nnc(c2cc(sc2)C(=O)C)c1)C(c1ncccc1C)CC
• Canonical SMILES: CCC(c1ncccc1C)n1nnc(c1)c1csc(c1)C(=O)C
• InChI: InChI=1S/C17H18N4OS/c1-4-15(17-11(2)6-5-7-18-17)21-9-14(19-20-21)13-8-16(12(3)22)23-10-13/h5-10,15H,4H2,1-3H3
• InChIKey: VYYRADWBPLRJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[1-(3-methylpyridin-2-yl)propyl]-1H-1,2,3-triazol-4-yl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[1-(3-methylpyridin-2-yl)propyl]-1,2,3-triazol-4-yl}thiophen-2-yl)ethanone
• 别名: 1-(4-{1-[1-(3-methylpyridin-2-yl)propyl]-1H-1,2,3-triazol-4-yl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.822518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6228683
• LogD (pH = 7.4): 3.715485
• Log P: 3.7168152
• 摩尔折射率: 101.3679 cm^3
• 极化性: 35.531166 Å^3
• 极化表面积: 60.67 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: 2.03
• LOG S: -2.01
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 5