4-(2,2-dimethyloxan-4-yl)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 445874
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1nc(cn1Cc1n[nH]c(c1)C)C1CC(OCC1)(C)C
• Canonical SMILES: Cc1[nH]nc(c1)Cn1nnc(c1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C14H21N5O/c1-10-6-12(16-15-10)8-19-9-13(17-18-19)11-4-5-20-14(2,3)7-11/h6,9,11H,4-5,7-8H2,1-3H3,(H,15,16)
• InChIKey: MMXDYUBWTAXPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxan-4-yl)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,2-dimethyloxan-4-yl)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,3-triazole
• 别名: 4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.999534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5787337
• LogD (pH = 7.4): 1.579439
• Log P: 1.579448
• 摩尔折射率: 88.6451 cm^3
• 极化性: 28.979483 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 1.2
• LOG S: -2.23
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3