5-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-(propan-2-yl)-1,2,3-thiadiazole

• ChemBase编号: 619187
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: c1(c(nns1)C(C)C)Cn1nnc(c1)C1COCC1
• Canonical SMILES: CC(c1nnsc1Cn1nnc(c1)C1COCC1)C
• InChI: InChI=1S/C12H17N5OS/c1-8(2)12-11(19-16-14-12)6-17-5-10(13-15-17)9-3-4-18-7-9/h5,8-9H,3-4,6-7H2,1-2H3
• InChIKey: ZEXRSAWMRSLOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-(propan-2-yl)-1,2,3-thiadiazole
• IUPAC传统名: 4-isopropyl-5-{[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]methyl}-1,2,3-thiadiazole
• 别名: 4-isopropyl-5-{[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3-thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1044815
• LogD (pH = 7.4): 2.1044872
• Log P: 2.1044872
• 摩尔折射率: 84.3932 cm^3
• 极化性: 27.320345 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.1
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4