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

• ChemBase编号: 478223
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c1(c(n(nc1C)CCC)C)Cn1nnc(c2n(ccn2)C)c1
• Canonical SMILES: CCCn1nc(c(c1C)Cn1nnc(c1)c1nccn1C)C
• InChI: InChI=1S/C15H21N7/c1-5-7-22-12(3)13(11(2)18-22)9-21-10-14(17-19-21)15-16-6-8-20(15)4/h6,8,10H,5,7,9H2,1-4H3
• InChIKey: ICKVQHXDUNQWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8279835
• LogD (pH = 7.4): 1.8976759
• Log P: 1.8986517
• 摩尔折射率: 118.4293 cm^3
• 极化性: 32.25096 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.9
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5