4-(3-methylthiophen-2-yl)-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-1,2,3-triazole

• ChemBase编号: 672688
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(nnn(c1)[C@@H]1[C@@H](N2CCCC2)COC1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nnn(c1)[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C15H20N4OS/c1-11-4-7-21-15(11)12-8-19(17-16-12)14-10-20-9-13(14)18-5-2-3-6-18/h4,7-8,13-14H,2-3,5-6,9-10H2,1H3/t13-,14-/m0/s1
• InChIKey: XWSIKGMJHNLYCZ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylthiophen-2-yl)-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(3-methylthiophen-2-yl)-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1,2,3-triazole
• 别名: 4-(3-methyl-2-thienyl)-1-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36867985
• LogD (pH = 7.4): 1.3311677
• Log P: 2.6693509
• 摩尔折射率: 93.9887 cm^3
• 极化性: 33.050037 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.89
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3