4-{1-tert-butyl-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 473218
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1n(c(nc1c1ccc(C(=O)N)cc1)CCc1cnccc1)C(C)(C)C
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)CCc1cccnc1)C(C)(C)C
• InChI: InChI=1S/C20H23N5O/c1-20(2,3)25-17(11-6-14-5-4-12-22-13-14)23-19(24-25)16-9-7-15(8-10-16)18(21)26/h4-5,7-10,12-13H,6,11H2,1-3H3,(H2,21,26)
• InChIKey: RQEUAYFYMKAQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-tert-butyl-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{1-tert-butyl-5-[2-(pyridin-3-yl)ethyl]-1,2,4-triazol-3-yl}benzamide
• 别名: 4-[1-tert-butyl-5-(2-pyridin-3-ylethyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.912997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6535983
• LogD (pH = 7.4): 2.9168694
• Log P: 2.9219801
• 摩尔折射率: 124.0373 cm^3
• 极化性: 38.866608 Å^3
• 极化表面积: 86.69 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: 1
• Log P: 2.71
• LOG S: -2.76
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6