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

• ChemBase编号: 553399
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCn1ncnc1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CCn1cncn1)CCc1ccccc1
• InChI: InChI=1S/C20H21N7/c1-16-13-18(9-11-22-16)27-20(10-12-26-15-21-14-23-26)24-19(25-27)8-7-17-5-3-2-4-6-17/h2-6,9,11,13-15H,7-8,10,12H2,1H3
• InChIKey: UIBZXERQIQWTMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2065197
• LogD (pH = 7.4): 1.9582874
• Log P: 2.6998994
• 摩尔折射率: 116.6922 cm^3
• 极化性: 39.550785 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.72
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7