N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 681728
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c12n(nc(c1)CNC(=O)c1ncc(nc1)O)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cnc(cn1)O)C1CCC1
• InChI: InChI=1S/C18H22N6O3/c25-16-10-19-15(9-20-16)17(26)21-8-13-7-14-11-23(5-2-6-24(14)22-13)18(27)12-3-1-4-12/h7,9-10,12H,1-6,8,11H2,(H,20,25)(H,21,26)
• InChIKey: OOUHNRTUSRFPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-hydroxypyrazine-2-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.707413
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27619836
• LogD (pH = 7.4): -0.2782467
• Log P: -0.27614316
• 摩尔折射率: 108.2235 cm^3
• 极化性: 36.644356 Å^3
• 极化表面积: 113.24 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: 6
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.79
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4