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

• ChemBase编号: 594857
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1nn(cc1C1CC(OCC1)(C)C)CCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CCn1nnc(c1)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C16H25N5O/c1-11-14(12(2)18-17-11)5-7-21-10-15(19-20-21)13-6-8-22-16(3,4)9-13/h10,13H,5-9H2,1-4H3,(H,17,18)
• InChIKey: BMVGIVVEECAJAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.176016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.91438
• LogD (pH = 7.4): 1.9179616
• Log P: 1.9180075
• 摩尔折射率: 98.5138 cm^3
• 极化性: 32.499557 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: 2.07
• LOG S: -3.18
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4