N-{[3-(carbamoylmethyl)-1-[4-(propan-2-yl)phenyl]-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 758385
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(n(nc(n1)CC(=O)N)c1ccc(cc1)C(C)C)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1nc(nn1c1ccc(cc1)C(C)C)CC(=O)N
• InChI: InChI=1S/C16H21N5O2/c1-10(2)12-4-6-13(7-5-12)21-16(9-18-11(3)22)19-15(20-21)8-14(17)23/h4-7,10H,8-9H2,1-3H3,(H2,17,23)(H,18,22)
• InChIKey: QXGBFFGHJRUTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(carbamoylmethyl)-1-[4-(propan-2-yl)phenyl]-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: N-{[5-(carbamoylmethyl)-2-(4-isopropylphenyl)-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-[5-[(acetylamino)methyl]-1-(4-isopropylphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.556186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2811065
• LogD (pH = 7.4): 1.2811111
• Log P: 1.2811115
• 摩尔折射率: 87.8195 cm^3
• 极化性: 33.594254 Å^3
• 极化表面积: 102.9 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: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.12
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6