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

• ChemBase编号: 762897
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(nn2c(c1)CN(c1nc3c(nc1)cccc3)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)c1cnc2c(n1)cccc2)NC1CC1
• InChI: InChI=1S/C19H20N6O/c26-19(21-13-6-7-13)17-10-14-12-24(8-3-9-25(14)23-17)18-11-20-15-4-1-2-5-16(15)22-18/h1-2,4-5,10-11,13H,3,6-9,12H2,(H,21,26)
• InChIKey: APPAOHLNWGPHBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(quinoxalin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(quinoxalin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-quinoxalin-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: 14.168746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8872926
• LogD (pH = 7.4): 1.8880701
• Log P: 1.8880801
• 摩尔折射率: 109.2967 cm^3
• 极化性: 37.78161 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: -0.54
• LOG S: -2.59
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3