1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H-imidazole

• ChemBase编号: 487931
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(c2n(Cc3c(nn(c3)C)C)ccn2)n(ccn1)C(C)C
• Canonical SMILES: Cn1nc(c(c1)Cn1ccnc1c1nccn1C(C)C)C
• InChI: InChI=1S/C15H20N6/c1-11(2)21-8-6-17-15(21)14-16-5-7-20(14)10-13-9-19(4)18-12(13)3/h5-9,11H,10H2,1-4H3
• InChIKey: SEGDPXXVQRSOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H-imidazole
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(1-isopropylimidazol-2-yl)imidazole
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1'-isopropyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5279609
• LogD (pH = 7.4): 1.6413689
• Log P: 1.6430594
• 摩尔折射率: 114.1029 cm^3
• 极化性: 30.682226 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.78
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4