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

• ChemBase编号: 607627
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1n(c(nc1c1ccc(C(=O)N)cc1)CNC(=O)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CNC(=O)N)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H18N6O3/c1-27-14-8-6-13(7-9-14)24-15(10-21-18(20)26)22-17(23-24)12-4-2-11(3-5-12)16(19)25/h2-9H,10H2,1H3,(H2,19,25)(H3,20,21,26)
• InChIKey: QMIQXCNACQEXDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.805156
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1670225
• LogD (pH = 7.4): 1.1670249
• Log P: 1.1670251
• 摩尔折射率: 110.4674 cm^3
• 极化性: 38.181664 Å^3
• 极化表面积: 138.15 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: 5
• 质子供体: 3
• Log P: 1.58
• LOG S: -3.22
• 极化表面积: 138.15 Å^2
• 可自由旋转的化学键: 6