4-{5-[(carbamoylamino)methyl]-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 752954
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(nc(nc1CNC(=O)N)c1ccc(C(=O)N)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: NC(=O)NCc1nc(nn1C1Cc2c(C1)cccc2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H20N6O2/c21-18(27)12-5-7-13(8-6-12)19-24-17(11-23-20(22)28)26(25-19)16-9-14-3-1-2-4-15(14)10-16/h1-8,16H,9-11H2,(H2,21,27)(H3,22,23,28)
• InChIKey: SCAMUGVLGGLAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(carbamoylamino)methyl]-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{5-[(carbamoylamino)methyl]-1-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl}benzamide
• 别名: 4-[5-{[(aminocarbonyl)amino]methyl}-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.841236
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8042662
• LogD (pH = 7.4): 1.8042713
• Log P: 1.8042715
• 摩尔折射率: 126.8933 cm^3
• 极化性: 39.54846 Å^3
• 极化表面积: 128.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.79
• LOG S: -3.47
• 极化表面积: 128.92 Å^2
• 可自由旋转的化学键: 5