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

• ChemBase编号: 398307
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: n1(c(nc(n1)CCc1ccccc1)C(Cn1nccc1)C)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C(Cn1cccn1)C)CCc1ccccc1
• InChI: InChI=1S/C22H24N6/c1-17(16-27-14-6-12-24-27)22-25-21(10-9-19-7-4-3-5-8-19)26-28(22)20-11-13-23-18(2)15-20/h3-8,11-15,17H,9-10,16H2,1-2H3
• InChIKey: ZMFBDBMYUDKGAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4998713
• LogD (pH = 7.4): 3.257595
• Log P: 3.992445
• 摩尔折射率: 122.0926 cm^3
• 极化性: 42.285076 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.99
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7