1-methyl-2-{1-[(1-propylcyclobutyl)methyl]-1H-imidazol-2-yl}-1H-imidazole

• ChemBase编号: 637397
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: c1(c2n(ccn2)C)n(CC2(CCC2)CCC)ccn1
• Canonical SMILES: CCCC1(CCC1)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C15H22N4/c1-3-5-15(6-4-7-15)12-19-11-9-17-14(19)13-16-8-10-18(13)2/h8-11H,3-7,12H2,1-2H3
• InChIKey: RJFINYIAEXVPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{1-[(1-propylcyclobutyl)methyl]-1H-imidazol-2-yl}-1H-imidazole
• IUPAC传统名: 1-methyl-2-{1-[(1-propylcyclobutyl)methyl]imidazol-2-yl}imidazole
• 别名: 1-methyl-1'-[(1-propylcyclobutyl)methyl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9532568
• LogD (pH = 7.4): 3.0763915
• Log P: 3.078257
• 摩尔折射率: 96.9711 cm^3
• 极化性: 29.233976 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5