4-[1-butyl-5-(2-methylpyrimidin-5-yl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 640124
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CCCC)c1cnc(nc1)C
• Canonical SMILES: CCCCn1nc(nc1c1cnc(nc1)C)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H20N6O/c1-3-4-9-24-18(15-10-20-12(2)21-11-15)22-17(23-24)14-7-5-13(6-8-14)16(19)25/h5-8,10-11H,3-4,9H2,1-2H3,(H2,19,25)
• InChIKey: OPMSQJXNVMLORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-butyl-5-(2-methylpyrimidin-5-yl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[1-butyl-5-(2-methylpyrimidin-5-yl)-1,2,4-triazol-3-yl]benzamide
• 别名: 4-[1-butyl-5-(2-methylpyrimidin-5-yl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.907327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.707166
• LogD (pH = 7.4): 2.7072122
• Log P: 2.707213
• 摩尔折射率: 128.8889 cm^3
• 极化性: 36.89727 Å^3
• 极化表面积: 99.58 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: 1
• Log P: 2.84
• LOG S: -4.08
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 6