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

• ChemBase编号: 795555
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n1c(c(n(c1)CCn1nnc(c1)C)c1ccncc1)c1ccccc1
• Canonical SMILES: Cc1nnn(c1)CCn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C19H18N6/c1-15-13-25(23-22-15)12-11-24-14-21-18(16-5-3-2-4-6-16)19(24)17-7-9-20-10-8-17/h2-10,13-14H,11-12H2,1H3
• InChIKey: DQMFOZWKRNHEMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1575398
• LogD (pH = 7.4): 2.4363296
• Log P: 2.4411569
• 摩尔折射率: 107.4714 cm^3
• 极化性: 39.005856 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.06
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5