N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 661296
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c2ncc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c26-18(16-4-5-17(20-12-16)24-14-22-23-15-24)21-13-19(6-2-1-3-7-19)25-8-10-27-11-9-25/h4-5,12,14-15H,1-3,6-11,13H2,(H,21,26)
• InChIKey: UTZIYFWBRWCGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[(1-morpholin-4-ylcyclohexyl)methyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.393474
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9408257
• LogD (pH = 7.4): 0.5422506
• Log P: 0.7502434
• 摩尔折射率: 114.3517 cm^3
• 极化性: 38.845543 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.21
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5