6-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 540654
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1c(onc1CNC(=O)c1cnc(NC(Cc2[nH]nc(c2)C)C)cc1)C(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H25N7O2/c1-11(2)19-23-17(26-28-19)10-21-18(27)14-5-6-16(20-9-14)22-12(3)7-15-8-13(4)24-25-15/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,20,22)(H,21,27)(H,24,25)
• InChIKey: QAKZCJLWHAXGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-{[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amino}pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-{[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.169945
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8117929
• LogD (pH = 7.4): 1.9370067
• Log P: 1.938861
• 摩尔折射率: 108.8182 cm^3
• 极化性: 39.057117 Å^3
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.35
• LOG S: -4.0
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 8