2-({2-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 653038
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n(ccn1)Cc1ncccc1)c1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H18N6O/c1-26-18-6-5-15(10-16(18)11-25-14-20-13-23-25)19-22-8-9-24(19)12-17-4-2-3-7-21-17/h2-10,13-14H,11-12H2,1H3
• InChIKey: IUQHOLNLWQWUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({2-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2999262
• LogD (pH = 7.4): 1.9762268
• Log P: 1.999637
• 摩尔折射率: 120.0979 cm^3
• 极化性: 37.656868 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.15
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6