N-[2-(azepane-1-carbonyl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

• ChemBase编号: 821421
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(c1c(NC(=O)CCc2nc(n[nH]2)C)cccc1)N1CCCCCC1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N1CCCCCC1)CCc1[nH]nc(n1)C
• InChI: InChI=1S/C19H25N5O2/c1-14-20-17(23-22-14)10-11-18(25)21-16-9-5-4-8-15(16)19(26)24-12-6-2-3-7-13-24/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: ZVLFFHQQBDWJRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepane-1-carbonyl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide
• IUPAC传统名: N-[2-(azepane-1-carbonyl)phenyl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)propanamide
• 别名: N-[2-(azepan-1-ylcarbonyl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.287846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7571666
• LogD (pH = 7.4): 2.7519336
• Log P: 2.7573636
• 摩尔折射率: 102.77 cm^3
• 极化性: 37.502983 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.56
• LOG S: -3.12
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5