2-(4-methyl-1H-imidazol-5-yl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase编号: 528667
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc(CN3CCCC3)ccc2)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1c1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C18H21N5/c1-14-17(21-13-20-14)18-19-7-10-23(18)16-6-4-5-15(11-16)12-22-8-2-3-9-22/h4-7,10-11,13H,2-3,8-9,12H2,1H3,(H,20,21)
• InChIKey: ZAVVGEYKAMKKSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazol-5-yl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC传统名: 2-(5-methyl-3H-imidazol-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazole
• 别名: 5'-methyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.111753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.754192
• LogD (pH = 7.4): -0.08086176
• Log P: 2.041276
• 摩尔折射率: 112.6155 cm^3
• 极化性: 36.297623 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 3.42
• LOG S: -3.35
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4