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

• ChemBase编号: 770699
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: n1c(n[nH]c1Cc1nc(n[nH]1)CCc1ccccc1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H17N7/c1-2-5-13(6-3-1)8-9-15-20-16(23-22-15)11-17-21-18(25-24-17)14-7-4-10-19-12-14/h1-7,10,12H,8-9,11H2,(H,20,22,23)(H,21,24,25)
• InChIKey: ZCRMQRXGOFZAAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8816137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5665717
• LogD (pH = 7.4): 3.4546351
• Log P: 3.5753233
• 摩尔折射率: 107.6223 cm^3
• 极化性: 36.035046 Å^3
• 极化表面积: 96.03 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: 2
• Log P: 2.28
• LOG S: -3.56
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6