N-[2-(azepan-1-yl)ethyl]-N-(propan-2-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 663853
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c2nc(C(=O)N(CCN3CCCCCC3)C(C)C)ccc2)cnnc1
• Canonical SMILES: CC(N(C(=O)c1cccc(n1)n1cnnc1)CCN1CCCCCC1)C
• InChI: InChI=1S/C19H28N6O/c1-16(2)25(13-12-23-10-5-3-4-6-11-23)19(26)17-8-7-9-18(22-17)24-14-20-21-15-24/h7-9,14-16H,3-6,10-13H2,1-2H3
• InChIKey: BXVBIZLWWCMAEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-(propan-2-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-isopropyl-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-isopropyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1571786
• LogD (pH = 7.4): 0.5219
• Log P: 1.9235488
• 摩尔折射率: 114.8085 cm^3
• 极化性: 38.864117 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 1.31
• LOG S: -2.92
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6