N-phenyl-5-(pyrazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 708840
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(nn2c(c1)CN(c1nccnc1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)c1cnccn1)Nc1ccccc1
• InChI: InChI=1S/C18H18N6O/c25-18(21-14-5-2-1-3-6-14)16-11-15-13-23(9-4-10-24(15)22-16)17-12-19-7-8-20-17/h1-3,5-8,11-12H,4,9-10,13H2,(H,21,25)
• InChIKey: IWEHDEYLCGESEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-(pyrazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-phenyl-5-(pyrazin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-phenyl-5-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.553135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.678806
• LogD (pH = 7.4): 1.6789024
• Log P: 1.6789066
• 摩尔折射率: 107.9377 cm^3
• 极化性: 35.25971 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.13
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3