N-{3-[1-(2-methylpyridin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propyl}acetamide

• ChemBase编号: 599973
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCCNC(=O)C)c1cc(ncc1)C
• Canonical SMILES: CC(=O)NCCCc1nc(nn1c1ccnc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-16-15-19(12-14-22-16)26-21(9-6-13-23-17(2)27)24-20(25-26)11-10-18-7-4-3-5-8-18/h3-5,7-8,12,14-15H,6,9-11,13H2,1-2H3,(H,23,27)
• InChIKey: ONIHMEKDPIOVIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3917055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1821545
• LogD (pH = 7.4): 1.9695411
• Log P: 2.670986
• 摩尔折射率: 106.6743 cm^3
• 极化性: 40.926228 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.77
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8