4-{1-ethyl-5-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 843803
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CC)Cn1c(=O)cccc1
• Canonical SMILES: CCn1nc(nc1Cn1ccccc1=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H17N5O2/c1-2-22-14(11-21-10-4-3-5-15(21)23)19-17(20-22)13-8-6-12(7-9-13)16(18)24/h3-10H,2,11H2,1H3,(H2,18,24)
• InChIKey: VHPLLKLQVIHCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-ethyl-5-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{1-ethyl-5-[(2-oxopyridin-1-yl)methyl]-1,2,4-triazol-3-yl}benzamide
• 别名: 4-{1-ethyl-5-[(2-oxopyridin-1(2H)-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.907833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5313878
• LogD (pH = 7.4): 1.5314368
• Log P: 1.5314375
• 摩尔折射率: 114.1972 cm^3
• 极化性: 34.01489 Å^3
• 极化表面积: 94.11 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: 1
• Log P: 1.08
• LOG S: -2.48
• 极化表面积: 95.8 Å^2
• 可自由旋转的化学键: 5