2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 334856
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cc(C)cc2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H19N5O3/c1-11-2-3-15-14(6-11)21(17(24)25-15)10-16(23)19-8-12-7-13-9-18-4-5-22(13)20-12/h2-3,6-7,18H,4-5,8-10H2,1H3,(H,19,23)
• InChIKey: OOZMCBYNIZDBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.158634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9504759
• LogD (pH = 7.4): -0.28214946
• Log P: 0.14446092
• 摩尔折射率: 101.3751 cm^3
• 极化性: 34.49059 Å^3
• 极化表面积: 88.49 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: -0.5
• LOG S: -2.57
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 4