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

• ChemBase编号: 688950
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(c2n(nc(c2)CC(C)C)C)nc(nn1CCC)CCOC
• Canonical SMILES: CCCn1nc(nc1c1cc(nn1C)CC(C)C)CCOC
• InChI: InChI=1S/C16H27N5O/c1-6-8-21-16(17-15(19-21)7-9-22-5)14-11-13(10-12(2)3)18-20(14)4/h11-12H,6-10H2,1-5H3
• InChIKey: FEIJIXFJCWBJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-1-propyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]-1-propyl-1,2,4-triazole
• 别名: 5-(3-isobutyl-1-methyl-1H-pyrazol-5-yl)-3-(2-methoxyethyl)-1-propyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8367465
• LogD (pH = 7.4): 2.8369224
• Log P: 2.8369246
• 摩尔折射率: 121.4358 cm^3
• 极化性: 33.959663 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.58
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 8