N-[2-(azepan-1-yl)ethyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(propan-2-yl)propanamide

• ChemBase编号: 608530
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1c(n[nH]c1CCC(=O)N(CCN1CCCCCC1)C(C)C)C
• Canonical SMILES: CC(N(C(=O)CCc1[nH]nc(n1)C)CCN1CCCCCC1)C
• InChI: InChI=1S/C17H31N5O/c1-14(2)22(13-12-21-10-6-4-5-7-11-21)17(23)9-8-16-18-15(3)19-20-16/h14H,4-13H2,1-3H3,(H,18,19,20)
• InChIKey: OMIQJUGUYQBRLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(propan-2-yl)propanamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-isopropyl-3-(5-methyl-2H-1,2,4-triazol-3-yl)propanamide
• 别名: N-(2-azepan-1-ylethyl)-N-isopropyl-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.488497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.486217
• LogD (pH = 7.4): 0.1440184
• Log P: 1.3065702
• 摩尔折射率: 94.423 cm^3
• 极化性: 35.804573 Å^3
• 极化表面积: 65.12 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: 2.23
• LOG S: -3.45
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7