N-{[5-(3-methoxypyrazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 613984
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(c1c(nccn1)OC)C2
• Canonical SMILES: COc1nccnc1N1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C18H24N6O2/c1-26-18-16(19-6-7-20-18)23-8-3-9-24-15(12-23)10-14(22-24)11-21-17(25)13-4-2-5-13/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,21,25)
• InChIKey: JITFIELLWKXDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-methoxypyrazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[5-(3-methoxypyrazin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-(3-methoxypyrazin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.504015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8883342
• LogD (pH = 7.4): 0.8884083
• Log P: 0.88840955
• 摩尔折射率: 108.9481 cm^3
• 极化性: 36.723614 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.49
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5