N-(1-carbamoylcycloheptyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 665174
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1(c2ncc(C(=O)NC3(C(=O)N)CCCCCC3)cc2)cnnc1
• Canonical SMILES: NC(=O)C1(CCCCCC1)NC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C16H20N6O2/c17-15(24)16(7-3-1-2-4-8-16)21-14(23)12-5-6-13(18-9-12)22-10-19-20-11-22/h5-6,9-11H,1-4,7-8H2,(H2,17,24)(H,21,23)
• InChIKey: FOHWBMYBJTXUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcycloheptyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-carbamoylcycloheptyl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cycloheptyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.509257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3696732
• LogD (pH = 7.4): 0.3700819
• Log P: 0.37008715
• 摩尔折射率: 99.9161 cm^3
• 极化性: 33.072025 Å^3
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.82
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 4