3-(propan-2-yl)-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 668886
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(cc(no1)C(C)C)C(=O)NCCc1n2c(nn1)CCNCC2
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C15H22N6O2/c1-10(2)11-9-12(23-20-11)15(22)17-6-4-14-19-18-13-3-5-16-7-8-21(13)14/h9-10,16H,3-8H2,1-2H3,(H,17,22)
• InChIKey: XINMNPDGDPLZTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]isoxazole-5-carboxamide

理论计算性质

JChem

• Log P: -0.41658923
• 摩尔折射率: 87.1576 cm^3
• 极化性: 31.890308 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.449731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4507043
• LogD (pH = 7.4): -1.9728626

Provided by Chembridge

• Log P: -0.91
• LOG S: -2.06
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2