3-{1-[1-(1-methyl-1H-imidazol-2-yl)butyl]-4-phenyl-1H-imidazol-5-yl}pyridine

• ChemBase编号: 554364
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnccc1)C(c1n(ccn1)C)CCC
• Canonical SMILES: CCCC(n1cnc(c1c1cccnc1)c1ccccc1)c1nccn1C
• InChI: InChI=1S/C22H23N5/c1-3-8-19(22-24-13-14-26(22)2)27-16-25-20(17-9-5-4-6-10-17)21(27)18-11-7-12-23-15-18/h4-7,9-16,19H,3,8H2,1-2H3
• InChIKey: QWMUOXAQGPPDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(1-methyl-1H-imidazol-2-yl)butyl]-4-phenyl-1H-imidazol-5-yl}pyridine
• IUPAC传统名: 3-{3-[1-(1-methylimidazol-2-yl)butyl]-5-phenylimidazol-4-yl}pyridine
• 别名: 3-{1-[1-(1-methyl-1H-imidazol-2-yl)butyl]-4-phenyl-1H-imidazol-5-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9307911
• LogD (pH = 7.4): 3.8437457
• Log P: 3.8997824
• 摩尔折射率: 106.9405 cm^3
• 极化性: 43.707577 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.5
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6