N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}amino)pyridine-3-carboxamide

• ChemBase编号: 344257
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1c(onc1CNC(=O)c1cnc(NCc2n3c(nn2)CCC3)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCc1nnc2n1CCC2)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H22N8O2/c1-11(2)18-22-14(25-28-18)9-21-17(27)12-5-6-13(19-8-12)20-10-16-24-23-15-4-3-7-26(15)16/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,19,20)(H,21,27)
• InChIKey: QABJRBPCOTWNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}amino)pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}amino)pyridine-3-carboxamide
• 别名: 6-[(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)amino]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.205083
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.51094437
• LogD (pH = 7.4): 0.6235832
• Log P: 0.6252355
• 摩尔折射率: 106.1083 cm^3
• 极化性: 37.508205 Å^3
• 极化表面积: 123.65 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: 7
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.6
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 7