4-(2,2-dimethyloxan-4-yl)-1-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 620121
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(c(n[nH]c1)c1sccc1)Cn1nnc(c1)C1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)c1nnn(c1)Cc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C17H21N5OS/c1-17(2)8-12(5-6-23-17)14-11-22(21-19-14)10-13-9-18-20-16(13)15-4-3-7-24-15/h3-4,7,9,11-12H,5-6,8,10H2,1-2H3,(H,18,20)
• InChIKey: RHOKZMJQFDLITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxan-4-yl)-1-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,2-dimethyloxan-4-yl)-1-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,3-triazole
• 别名: 4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.905619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.10861
• LogD (pH = 7.4): 3.108638
• Log P: 3.1086385
• 摩尔折射率: 105.6717 cm^3
• 极化性: 36.816715 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.81
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4