5-(propan-2-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 467254
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1nn2c(c1)CN(CCC2)C(C)C
• InChI: InChI=1S/C17H27N7O/c1-4-6-23-12-19-20-16(23)10-18-17(25)15-9-14-11-22(13(2)3)7-5-8-24(14)21-15/h9,12-13H,4-8,10-11H2,1-3H3,(H,18,25)
• InChIKey: KNIXOTZYCLNFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.877324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8255782
• LogD (pH = 7.4): -0.17175363
• Log P: 0.20621252
• 摩尔折射率: 110.3284 cm^3
• 极化性: 36.422813 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.08
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6