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

• ChemBase编号: 669238
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCc1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)CNC(=O)c1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H23N5O2S/c1-3-5-16-19-13(11-25-16)9-18-17(24)15-8-14-10-21(12(2)23)6-4-7-22(14)20-15/h8,11H,3-7,9-10H2,1-2H3,(H,18,24)
• InChIKey: YOAJHWAEPVWYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-[(2-propyl-1,3-thiazol-4-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: 13.846696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57016885
• LogD (pH = 7.4): 0.57089716
• Log P: 0.57090664
• 摩尔折射率: 107.1197 cm^3
• 极化性: 36.2308 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.99
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5