N-cyclopropyl-5-(dimethoxy-1,3,5-triazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 469898
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: c1(nc(nc(n1)OC)OC)N1Cc2n(nc(c2)C(=O)NC2CC2)CCC1
• Canonical SMILES: COc1nc(nc(n1)OC)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C16H21N7O3/c1-25-15-18-14(19-16(20-15)26-2)22-6-3-7-23-11(9-22)8-12(21-23)13(24)17-10-4-5-10/h8,10H,3-7,9H2,1-2H3,(H,17,24)
• InChIKey: NJVGLOBFXARNFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(dimethoxy-1,3,5-triazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(dimethoxy-1,3,5-triazin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-(4,6-dimethoxy-1,3,5-triazin-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: 14.168595
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5712442
• LogD (pH = 7.4): 1.5712911
• Log P: 1.5712917
• 摩尔折射率: 106.8188 cm^3
• 极化性: 34.58211 Å^3
• 极化表面积: 107.29 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: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 5