N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 391670
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N(Cc1cnccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N(Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C23H21N5O/c29-23(21-11-5-4-10-20(21)22-25-17-26-27-22)28(16-19-9-6-13-24-15-19)14-12-18-7-2-1-3-8-18/h1-11,13,15,17H,12,14,16H2,(H,25,26,27)
• InChIKey: MDJQAEAQABLRMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.822967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6310372
• LogD (pH = 7.4): 3.6872942
• Log P: 3.7041066
• 摩尔折射率: 125.0257 cm^3
• 极化性: 43.186977 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7