1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-(1H-imidazol-4-yl)-1H-imidazole

• ChemBase编号: 379501
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c1(n(CC2(CN(CC2)C)C)ccn1)c1nc[nH]c1
• Canonical SMILES: CN1CCC(C1)(C)Cn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C13H19N5/c1-13(3-5-17(2)8-13)9-18-6-4-15-12(18)11-7-14-10-16-11/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,16)
• InChIKey: OBZORYWYOOFRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-(1H-imidazol-4-yl)-1H-imidazole
• IUPAC传统名: 1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-(1H-imidazol-4-yl)imidazole
• 别名: 1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6055386
• LogD (pH = 7.4): -1.1338756
• Log P: 0.94734895
• 摩尔折射率: 81.5061 cm^3
• 极化性: 27.842875 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.310663

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -0.86
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3