N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 408867
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1(c(nnc1)CCC(=O)NC(c1ccc(cc1)C)CCO)C
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)CCc1nncn1C
• InChI: InChI=1S/C16H22N4O2/c1-12-3-5-13(6-4-12)14(9-10-21)18-16(22)8-7-15-19-17-11-20(15)2/h3-6,11,14,21H,7-10H2,1-2H3,(H,18,22)
• InChIKey: SSLHVDRTWHHJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.228463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15000652
• LogD (pH = 7.4): 0.15017824
• Log P: 0.15018043
• 摩尔折射率: 86.6603 cm^3
• 极化性: 32.265533 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 0.37
• LOG S: -1.72
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7