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

• ChemBase编号: 561837
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c2n(ccn2)C)n(ccn1)Cc1ccc(CN2CCCC2)cc1
• Canonical SMILES: Cn1ccnc1c1nccn1Cc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C19H23N5/c1-22-12-8-20-18(22)19-21-9-13-24(19)15-17-6-4-16(5-7-17)14-23-10-2-3-11-23/h4-9,12-13H,2-3,10-11,14-15H2,1H3
• InChIKey: YNTHRPDAWQJAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(1-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-imidazol-2-yl)-1H-imidazole
• IUPAC传统名: 1-methyl-2-(1-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}imidazol-2-yl)imidazole
• 别名: 1-methyl-1'-[4-(pyrrolidin-1-ylmethyl)benzyl]-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): -0.8275982
• LogD (pH = 7.4): 0.6315547
• Log P: 2.6576405
• 摩尔折射率: 117.5243 cm^3
• 极化性: 36.67586 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.62
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5